ChemSpider 2D Image | (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl 4-methylpentanoate | C33H52O4

(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl 4-methylpentanoate

  • Molecular FormulaC33H52O4
  • Average mass512.764 Da
  • Monoisotopic mass512.386536 Da
  • ChemSpider ID35516756

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl 4-methylpentanoate [ACD/IUPAC Name]
(2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-Acetyl-8-ethyl-2-hydroxy-5b,8,11a-trimethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-1H-cyclobuta[i]chrysen-13-yl-4-methylpentanoat [German] [ACD/IUPAC Name]
4-Méthylpentanoate de (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-acétyl-8-éthyl-2-hydroxy-5b,8,11a-triméthyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadécahydro-1H-cyclobuta[i]chrysén-13-yle [French] [ACD/IUPAC Name]
Pentanoic acid, 4-methyl-, (2S,2aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-3-acetyl-8-ethyl-2,2a,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-2-hydroxy-5b,8,11a-trimethyl-1H-cyclobuta[i]chrysen-13- yl ester [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: 594.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.7±6.0 kJ/mol
Flash Point: 180.0±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 147.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 8.91
ACD/LogD (pH 5.5): 8.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 875779.44
ACD/LogD (pH 7.4): 8.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 875779.44
Polar Surface Area: 64 Å2
Polarizability: 58.6±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 469.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement