ChemSpider 2D Image | {(3S,8S,9S,10S,13R,14S,17R)-3-Hydroxy-13-methyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydro-10H-cyclopenta[a]phenanthren-10-yl}acetic acid | C28H46O3

{(3S,8S,9S,10S,13R,14S,17R)-3-Hydroxy-13-methyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydro-10H-cyclopenta[a]phenanthren-10-yl}acetic acid

  • Molecular FormulaC28H46O3
  • Average mass430.663 Da
  • Monoisotopic mass430.344696 Da
  • ChemSpider ID31045711

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

{(3S,8S,9S,10S,13R,14S,17R)-3-Hydroxy-13-methyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydro-10H-cyclopenta[a]phenanthren-10-yl}acetic acid [ACD/IUPAC Name]
{(3S,8S,9S,10S,13R,14S,17R)-3-Hydroxy-13-methyl-17-[(2R)-6-methyl-2-heptanyl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydro-10H-cyclopenta[a]phenanthren-10-yl}essigsäure [German] [ACD/IUPAC Name]
Acide {(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-13-méthyl-17-[(2R)-6-méthyl-2-heptanyl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tétradécahydro-10H-cyclopenta[a]phénanthrén-10-yl}acétique [French] [ACD/IUPAC Name]
[(3S,8S,9S,10S,13R,14S,17R)-3-Hydroxy-13-methyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydro-10H-cyclopenta[a]phenanthren-10-yl]acetic acid (non-preferred name)
19-Carboxy cholesterol
26319-96-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 562.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 308.0±19.1 °C
Index of Refraction: 1.541
Molar Refractivity: 126.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 6.31
ACD/BCF (pH 5.5): 22802.48
ACD/KOC (pH 5.5): 25973.83
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 360.88
ACD/KOC (pH 7.4): 411.07
Polar Surface Area: 58 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 401.7±5.0 cm3

Click to predict properties on the Chemicalize site


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