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Search term: HCXVJBMSMIARIN-PHZDYDNGBL
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Inherent Properties, Identifiers and References
ChemSpider ID: 4444352
Empirical Formula: C29H48O
Molecular Weight: 412.6908
Nominal Mass: 412 Da
Average Mass: 412.6908 Da
Monoisotopic Mass: 412.370516 Da
Systematic Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex​-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro​-1H-cyclopenta[a]phenanthren-3-ol
SMILES: O[C@@H]4C/C3=C/C[C@@H]1[C@H](CC[C@@]2([C@H](CC[C@@H]12)[C@@H](/C=​C/[C@@H](CC)C(C)C)C)C)[C@@]3(C)CC4
InChI: InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-1​8-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30​H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s​1
InChIKey: HCXVJBMSMIARIN-PHZDYDNGBL
Std. InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-​18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,3​0H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/​s1
Std. InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N
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Names and Synonyms

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

(24S)-24-​Ethylchol​esta-5,22​-dien-3be​ta-ol

(24S)-5,2​2-Stigmas​tadien-3.​beta.-ol

(24S)-5,2​2-Stigmas​tadien-3b​eta-ol

(24S)-5,2​2-stigmas​tadien-3b​-ol

(24S)-Sti​gmast-5,2​2-dien-3b​eta-ol

(3.beta.,​22E)-Stig​masta-5,2​2-dien-3-​ol

(3b,22E)-​Stigmasta​-5,22-die​n-3-ol

(3beta,22​E)-Stigma​sta-5,22-​dien-3-ol

(3bêta,22​E)-Stigma​sta-5,22-​dién-3-ol

(3S,8S,9S​,10R,13R,​14S,17R)-​17-[(2R,3​E,5S)-5-E​thyl-6-me​thyl-3-he​pten-2-yl​]-10,13-d​imethyl-2​,3,4,7,8,​9,10,11,1​2,13,14,1​5,16,17-t​etradecah​ydro-1H-c​yclopenta​[a]phenan​thren-3-ol

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Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 10.21 # of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 10.21 ACD/LogD (pH 7.4): 10.21
ACD/BCF (pH 5.5): 1000000 ACD/BCF (pH 7.4): 1000000
ACD/KOC (pH 5.5): 8542019 ACD/KOC (pH 7.4): 8542019
#H bond acceptors: 1 #H bond donors: 1
#Freely Rotating Bonds: 6 Polar Surface Area: 9.23 Å2
Index of Refraction: 1.53 Molar Refractivity: 129.12 cm3
Molar Volume: 417.6 cm3 Polarizability: 51.18 10-24cm3
Surface Tension: 38.2 dyne/cm Density: 0.98 g/cm3
Flash Point: 219.4 °C Enthalpy of Vaporization: 88.66 kJ/mol
Boiling Point: 501.1 °C at 760 mmHg Vapour Pressure: 3.84E-12 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  9.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 5.1E-009 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):  7.277e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.209E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -1.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3419
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0229  (months      )
   Biowin4 (Primary Survey Model) :   3.0749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6320
 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):  6.8E-007 Pa (5.1E-009 mm Hg)
  Log Koa (Koawin est  ): 11.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41 
       Octanol/air (Koa) model:  0.0624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.1721 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.7721 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.526E+006
      Log Koc:  6.656 

 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 = 1.478 (BCF = 30.04)
       log Kow used: 9.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000259 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.665  hours
    Half-Life from Model Lake :      243.1  hours   (10.13 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00671         0.684        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30.1            2.88e+003    1000       
   Sediment  68.5            1.3e+004     0          
     Persistence Time: 4.72e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 2, 43, 0, 1, 3, 0, 0, 0, 0, 4, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.42
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.41
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.39
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
Other EnzymesInhA, enoyl ACP reductase1p440.02
KinasesSRC, tyrosine kinase SRC2src0.01
Serine ProteasesThrombin1ba80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.01
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
KinasesTK, thymidine kinase1kim0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
MetalloenzymesADA, adenosine deaminase1stw0.00
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