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Inherent Properties, Identifiers and References
ChemSpider ID: 83174
Empirical Formula: C27H46O
Molecular Weight: 386.6535
Nominal Mass: 386 Da
Average Mass: 386.6535 Da
Monoisotopic Mass: 386.354866 Da
Systematic Name: (5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dime​thyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a​]phenanthren-3-one
SMILES: O=C4C[C@@H]3CC[C@@H]1[C@H](CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC​(C)C)[C@@]3(C)CC4
InChI: InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(2​8)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3​/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey: PESKGJQREUXSRR-UXIWKSIVBQ
Std. InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(​28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H​3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
Std. InChIKey: PESKGJQREUXSRR-UXIWKSIVSA-N
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User Data

  • experimental physchem properties
    • Melting Point: 128-130
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

coprostan​one

(5alpha)-​Cholestan​-3-on

(5alpha)-​Cholestan​-3-one

(5S,8R,9S​,10S,13R,​14S,17R)-​10,13-Dim​ethyl-17-​[(2R)-6-m​ethyl-2-h​eptanyl]h​exadecahy​dro-3H-cy​clopenta[​a]phenant​hren-3-one

5.alpha.-​Cholestan​-3-one

5alpha-Ch​olestan-3​-one (8CI)

5alpha-Ch​olestane-​3-one

Cholestan​-3-one, (​5.alpha.)-

cholestan​-3-one, (​5alpha)-

5a(H)-Cho​lestan-3-​one

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 9.64
XLogP: 9.10
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 9.64 ACD/LogD (pH 7.4): 9.64
ACD/BCF (pH 5.5): 1000000 ACD/BCF (pH 7.4): 1000000
ACD/KOC (pH 5.5): 4178283.5 ACD/KOC (pH 7.4): 4178283.5
#H bond acceptors: 1 #H bond donors: 0
#Freely Rotating Bonds: 5 Polar Surface Area: 17.07 Å2
Index of Refraction: 1.497 Molar Refractivity: 118.89 cm3
Molar Volume: 405.6 cm3 Polarizability: 47.13 10-24cm3
Surface Tension: 33.6 dyne/cm Density: 0.953 g/cm3
Flash Point: 219.3 °C Enthalpy of Vaporization: 71.22 kJ/mol
Boiling Point: 452.9 °C at 760 mmHg Vapour Pressure: 2.16E-08 mmHg at 25°C
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-007  (Modified Grain method)
    Subcooled liquid VP: 5.09E-006 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):  0.0002948
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025762 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-003  atm-m3/mole
   Group Method:   1.44E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.348E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -1.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2024
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8980  (months      )
   Biowin4 (Primary Survey Model) :   2.9608  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1035
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7587
 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):  0.000679 Pa (5.09E-006 mm Hg)
  Log Koa (Koawin est  ): 9.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  0.000729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.0551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3490 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.648E+006
      Log Koc:  6.423 

 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 = 3.012 (BCF = 1028)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         10  hours
    Half-Life from Model Lake :        274  hours   (11.42 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0493          5.42         1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.3            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




        
Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 46, 0, 0, 0, 0, 0, 1, 1, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.88
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.42
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.41
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.29
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.10
MetalloenzymesACE, angiotensin-converting enzyme1o860.03
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.03
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.02
MetalloenzymesADA, adenosine deaminase1stw0.02
Other EnzymesInhA, enoyl ACP reductase1p440.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
KinasesTK, thymidine kinase1kim0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
Other EnzymesNA, neuraminidase1a4g0.00
Serine ProteasesTrypsin1bju0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesALR2, aldose reductase1ah30.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.00
KinasesHSP90, human heat shock protein 901uy60.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Serine ProteasesFXa, factor Xa1f0r0.00