ChemSpider 2D Image | 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-Carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid (non-preferred name) | C31H52O10

5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-Carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid (non-preferred name)

  • Molecular FormulaC31H52O10
  • Average mass584.739 Da
  • Monoisotopic mass584.356018 Da
  • ChemSpider ID115383

  • defined stereocentres - 8 of 12 defined stereocentres

More details:

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

5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-Carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexanoic acid (non-preferred name) [ACD/IUPAC Name]
5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-Carboxy-2-methylpropyl)-3,8,12,14,17-pentahydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-3-methylhexansäure (non-preferred nam e) [German] [ACD/IUPAC Name]
Acide 5-[(3S,5S,9R,10S,12R,13R,14R,17R)-12-(3-carboxy-2-méthylpropyl)-3,8,12,14,17-pentahydroxy-10,13-diméthylhexadécahydro-1H-cyclopenta[a]phénanthrén-17-yl]-5-hydroxy-3-méthylhexanoïque (non-preferr ed name) [French] [ACD/IUPAC Name]
125310-02-3 [RN]
3,8,14,17-Tetrahydroxy-12-O-isovaleryl-20-O-isovalerylpregnane
Drevogenin I
Pregnane-3,8,12,14,17,20-hexol, 12,20-bis(3-methylbutanoate), (3β,5α,12β,14β,17α)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 767.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.4±6.0 kJ/mol
Flash Point: 431.7±29.4 °C
Index of Refraction: 1.601
Molar Refractivity: 149.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.90
ACD/LogD (pH 5.5): -0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.56
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 196 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 70.8±3.0 dyne/cm
Molar Volume: 435.8±3.0 cm3

Click to predict properties on the Chemicalize site


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