ChemSpider 2D Image | (1S,2R,3aR,5S,6E,9S,10S,11R,13aS)-9,10,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C33H42O10

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

  • Molecular FormulaC33H42O10
  • Average mass598.681 Da
  • Monoisotopic mass598.277771 Da
  • ChemSpider ID28666012

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,2R,3aR,5S,6E,9S,10S,11R,13aS)-9,10,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-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,5S,6E,9S,10S,11R,13aS)-9,10,11-Triacetoxy-3a-hydroxy-2,5,8,8,12-pentamethyl-4-oxo-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
4H-Cyclopentacyclododecen-4-one, 9,10,11-tris(acetyloxy)-1-(benzoyloxy)-1,2,3,3a,5,8,9,10,11,13a-decahydro-3a-hydroxy-2,5,8,8,12-pentamethyl-, (1S,2R,3aR,5S,6E,9S,10S,11R,13aS)- [ACD/Index Name]
Benzoate de (1S,2R,3aR,5S,6E,9S,10S,11R,13aS)-9,10,11-triacétoxy-3a-hydroxy-2,5,8,8,12-pentaméthyl-4-oxo-2,3,3a,4,5,8,9,10,11,13a-décahydro-1H-cyclopenta[12]annulén-1-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 645.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 195.1±25.0 °C
Index of Refraction: 1.553
Molar Refractivity: 156.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.26
ACD/BCF (pH 5.5): 5801.31
ACD/KOC (pH 5.5): 17199.81
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5801.05
ACD/KOC (pH 7.4): 17199.06
Polar Surface Area: 143 Å2
Polarizability: 61.9±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 488.4±5.0 cm3

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