ChemSpider 2D Image | compound 9 [PMID: 7932551] | C31H50O6

compound 9 [PMID: 7932551]

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID9931077

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(2S)-2-Méthylbutanoate de (3α,5β,12α,17ξ)-3-hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]prégnan-12-yle [French] [ACD/IUPAC Name]
(3α,5β,12α,17ξ)-3-Hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(3α,5β,12α,17ξ)-3-Hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (3α,5β,12α,17ξ)-3-hydroxy-21-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]pregnan-12-yl ester, (2S)- [ACD/Index Name]
compound 9 [PMID: 7932551]
(1S,2S,5R,7R,10R,11S,15R,16S)-5-hydroxy-14-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl (2S)-2-methylbutanoate
(1S,2S,5R,7R,10R,11S,15R,16S)-5-hydroxy-14-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-16-yl (2S)-2-methylbutanoate
(3&α;,5&β;,12&α;,17ξ)-3-hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl (2S)-2-methylbutanoate
(S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-12-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL320943/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 199.9±25.0 °C
Index of Refraction: 1.546
Molar Refractivity: 142.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2403.38
ACD/KOC (pH 5.5): 9153.54
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2403.38
ACD/KOC (pH 7.4): 9153.54
Polar Surface Area: 93 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 448.5±5.0 cm3

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