ChemSpider 2D Image | (3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-Dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-12-yl 2-methylbutanoate | C31H50O6

(3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-Dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-12-yl 2-methylbutanoate

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID2340682
  • defined stereocentres - 11 of 12 defined stereocentres


More details:






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

(3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-Dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-12-yl 2-methylbutanoate [ACD/IUPAC Name]
(3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-Dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-12-yl-2-methylbutanoat (non-preferred name) [German] [ACD/IUPAC Name]
2-Méthylbutanoate de (3S,5R,8R,9S,10R,12S,13R,14S,17R)-17-[(3R,5R)-3,5-dihydroxy-7-oxoheptyl]-3-hydroxy-10,13-diméthyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-12 -yle [French] [ACD/IUPAC Name]
159014-70-7 [RN]
2-(2-(3-Hydroxy-12-(2-methyl-1-oxobutoxy)-5-androstan-17-yl)ethyl)tetrahydro-4-hydroxy-2H-pyran-6-one
21,27-Dinorcholestane-26-carboxylic acid, 3,23,25-trihydroxy-12-(2-methyl-1-oxobutoxy)-, δ-lactone, (3α,5β,12α(S),23R,25R)-
Hoet-PO

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 646.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.2±6.0 kJ/mol
Flash Point: 201.1±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 143.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 602.43
ACD/KOC (pH 5.5): 3399.85
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 602.43
ACD/KOC (pH 7.4): 3399.85
Polar Surface Area: 104 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 452.1±5.0 cm3

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