ChemSpider 2D Image | (2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-12-Acetoxy-2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxybutanoate | C32H52O6

(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-12-Acetoxy-2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxybutanoate

  • Molecular FormulaC32H52O6
  • Average mass532.752 Da
  • Monoisotopic mass532.376404 Da
  • ChemSpider ID8753581

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-12-Acetoxy-2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl 3-hydroxybutanoate [ACD/IUPAC Name]
(2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-12-Acetoxy-2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl-3-hydroxybutanoat [German] [ACD/IUPAC Name]
3-Hydroxybutanoate de (2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-12-acétoxy-2-acétyl-7-éthyl-4b,7,10a,12a-tétraméthyloctadécahydro-3-chrysényle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-2-acetyl-12-(acetyloxy)-7-ethyloctadecahydro-4b,7,10a,12a-tetramethyl-3-chrysenyl ester [ACD/Index Name]
clavulolactone I

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 179.6±23.6 °C
Index of Refraction: 1.523
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.86
ACD/BCF (pH 5.5): 97097.25
ACD/KOC (pH 5.5): 129247.48
ACD/LogD (pH 7.4): 6.86
ACD/BCF (pH 7.4): 97097.25
ACD/KOC (pH 7.4): 129247.48
Polar Surface Area: 90 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 481.9±5.0 cm3

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