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Clindamycin

Molecular FormulaC₁₈H₃₃ClN₂O₅S
Average mass424.983 Da
Monoisotopic mass424.179871 Da
ChemSpider ID393915

- 9 of 9 defined stereocentres

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Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,4R)-N-{(1S,2S)-2-Chlor-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]propyl}-1-methyl-4-propylpyrrolidin-2-carboxamid

(2S,4R)-N-{(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)tetrahydro-2H-pyran-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

(2S,4R)-N-{(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(méthylsulfanyl)tétrahydro-2H-pyran-2-yl]propyl}-1-méthyl-4-propylpyrrolidine-2-carboxamide

(5R)-5-[(1S,2S)-2-Chloro-1-{[(4R)-1-méthyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-arabinopyranoside de méthyle [French] [ACD/IUPAC Name]

18323-44-9 [RN]

242-209-1 [EINECS]

3U02EL437C

7-CDL

7-Chlorolincomycin

7-Deoxy-7(S)-chlorolincomycin

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Chlorodeoxylincomycin

Cleocin [Trade name]

Clindamycin [INN] [USAN] [Wiki]

Dalacine [Trade name]

L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-((((2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-

L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio- [ACD/Index Name]

Methyl (2S-trans)-7-Chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-L-threo-a-D-galacto-octopyranoside

Methyl (5R)-5-[(1S,2S)-2-chloro-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-arabinopyranoside [ACD/IUPAC Name]

Methyl 7-Chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-a-D-galacto-octopyranoside

Methyl 7-chloro-6,7,8-trideoxy-6-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}-1-thio-L-threo-α-D-galacto-octopyranoside

Methyl-(5R)-5-[(1S,2S)-2-chlor-1-{[(4R)-1-methyl-4-propyl-L-prolyl]amino}propyl]-1-thio-β-L-arabinopyranosid [German] [ACD/IUPAC Name]

MFCD00072005 [MDL number]

(2S,4R)-N-((1S,2S)-2-chloro-1-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)-2-tetrahydropyranyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylthio)tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-oxan-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl]propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide

[18323-44-9] [RN]

16684-06-3 [RN]

21462-39-5 (HYDROCHLORIDE)

58207-19-5 [RN]

7(S)-Chloro-7-deoxylincomycin

Chlolincocin

Cleocin T Gel

Clindamicina

clindamycin hydrochloride [BAN] [INN] [JAN] [USAN]

clindamycin(hydrochloride form)

Clindamycine

Clindamycinum

Clinimycin

ClY

CS-11147

Dalacin C

L-threo-a-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-

L-threo-a-D-galacto-Octopyranoside, methyl7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-

L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-

methyl 7-?chloro-?6,?7,?8-?trideoxy-?6-?[[[(2S,?4R)?-?1-?methyl-?4-?propyl-?2-?pyrrolidinyl]?carbonyl]?amino]?-?1-?thio-D-?erythro-??-?D-?galacto-?Octopyranoside

methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl}amino)-1-thio-L-threo-α-D-galacto-octopyranoside

methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-?-D-galacto-octopyranoside

Sobelin

UNII:3U02EL437C

UNII-3U02EL437C

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2550 [DBID]

DRG 0011 [DBID]

HSDB 3037 [DBID]

U 21251 [DBID]

AIDS000227 [DBID]

AIDS-000227 [DBID]

AIDS032288 [DBID]

AIDS-032288 [DBID]

AIDS082337 [DBID]

AIDS-082337 [DBID]

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.3±0.1 g/cm³
Boiling Point:	628.1±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization:	106.5±6.0 kJ/mol
Flash Point:	333.6±31.5 °C
Index of Refraction:	1.574
Molar Refractivity:	107.9±0.4 cm³
#H bond acceptors:	7
#H bond donors:	4
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	1.83
ACD/LogD (pH 5.5):	-0.57
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	1.08
ACD/BCF (pH 7.4):	2.17
ACD/KOC (pH 7.4):	30.62
Polar Surface Area:	128 Å²
Polarizability:	42.8±0.5 10^-24cm³
Surface Tension:	56.2±5.0 dyne/cm
Molar Volume:	327.2±5.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01
    Log Kow (Exper. database match) =  2.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-017  (Modified Grain method)
    Subcooled liquid VP: 1.71E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.61
       log Kow used: 2.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.646E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (exp database)
  Log Kaw used:  -19.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5676
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   3.4300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2421
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E-012 Pa (1.71E-014 mm Hg)
  Log Koa (Koawin est  ): 22.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  3.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.5770 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.329 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.59
      Log Koc:  1.768 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.963 (BCF = 9.188)
       log Kow used: 2.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.176E+018  hours   (1.74E+017 days)
    Half-Life from Model Lake : 4.556E+019  hours   (1.898E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.73e-007       0.978        1000       
   Water     19.9            1.44e+003    1000       
   Soil      80              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

Click to predict properties on the Chemicalize site

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Clindamycin

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