ChemSpider 2D Image | (1S,2R,3aR,4S,5S,6E,9S,10S,11S,12E,13aS)-3a,4,9,10,11-Pentaacetoxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate | C37H48O12

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

  • Molecular FormulaC37H48O12
  • Average mass684.770 Da
  • Monoisotopic mass684.314575 Da
  • ChemSpider ID29355745

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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(1S,2R,3aR,4S,5S,6E,9S,10S,11S,12E,13aS)-3a,4,9,10,11-Pentaacetoxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl benzoate [ACD/IUPAC Name]
(1S,2R,3aR,4S,5S,6E,9S,10S,11S,12E,13aS)-3a,4,9,10,11-Pentaacetoxy-2,5,8,8,12-pentamethyl-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopenta[12]annulen-1-yl-benzoat [German] [ACD/IUPAC Name]
3aH-Cyclopentacyclododecene-1,3a,4,9,10,11-hexol, 1,2,3,4,5,8,9,10,11,13a-decahydro-2,5,8,8,12-pentamethyl-, 3a,4,9,10,11-pentaacetate 1-benzoate, (1S,2R,3aR,4S,5S,6E,9S,10S,11S,12E,13aS)- [ACD/Index Name]
Benzoate de (1S,2R,3aR,4S,5S,6E,9S,10S,11S,12E,13aS)-3a,4,9,10,11-pentaacétoxy-2,5,8,8,12-pentaméthyl-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: 663.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 267.4±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 176.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 107688.50
ACD/KOC (pH 5.5): 139189.25
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 107688.50
ACD/KOC (pH 7.4): 139189.25
Polar Surface Area: 158 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 564.5±5.0 cm3

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