ChemSpider 2D Image | (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl (3R)-3-hydroxybutanoate | C33H52O7

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl (3R)-3-hydroxybutanoate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID24712410

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl (3R)-3-hydroxybutanoate [ACD/IUPAC Name]
(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-Acetoxy-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyloctadecahydro-3-chrysenyl-(3R)-3-hydroxybutanoat [German] [ACD/IUPAC Name]
(3R)-3-Hydroxybutanoate de (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-12-acétoxy-2-acétyl-7-éthyl-1-formyl-4b,7,10a,12a-tétraméthyloctadécahydro-3-chrysényle [French] [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyloctadecahydro-4b,7,10a,12a-tetramethyl-3-chrysenyl ester, (3R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 628.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.6±6.0 kJ/mol
Flash Point: 189.1±25.0 °C
Index of Refraction: 1.527
Molar Refractivity: 152.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.75
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 46082.71
ACD/KOC (pH 5.5): 75812.90
ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 7.4): 46082.71
ACD/KOC (pH 7.4): 75812.90
Polar Surface Area: 107 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 495.5±5.0 cm3

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