ChemSpider 2D Image | (1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-Diacetoxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C31H40O8

(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-Diacetoxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate

  • Molecular FormulaC31H40O8
  • Average mass540.644 Da
  • Monoisotopic mass540.272339 Da
  • ChemSpider ID4944944

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-Diacetoxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
(1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-Diacetoxy-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4Z,6R,10Z,12R,13R,13aR)- [ACD/Index Name]
Benzoate de (1S,2R,3aR,4R,5R,6Z,11R,12Z,13aS)-3a,4-diacétoxy-11-hydroxy-2,5,8,8,12-pentaméthyl-9-oxo-2,3,3a,4,5,8,9,10,11,13a-décahydro-1H-cyclopenta[12]annulén-1-yle [French] [ACD/IUPAC Name]
(1R,2R,3R,4Z,9R,10Z,12S,13S,14R)-1,2-DIACETYLOXY-9-HYDROXY-3,6,6,10,1 4-PENTAMETHYL-7-OXO-13-BICYCLO[10.3.0]PENTADECA-4,10-DIENYL] BENZOATE
81542-94-1 [RN]
8H-Cyclopentacyclododecen-8-one, 13,13a-bis(acetyloxy)-3-(benzoyloxy)-1,2,3,3a,6,7,9,12,13,13a-decahydro-6-hydroxy-2,5,9,9,12-pentamethyl-, (2R,3S,3aS,4E,6R,10E,12R,13R,13aR)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 192.1±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 145.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5339.56
ACD/KOC (pH 5.5): 16208.44
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5339.56
ACD/KOC (pH 7.4): 16208.42
Polar Surface Area: 116 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 453.1±5.0 cm3

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