ChemSpider 2D Image | (3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-10-Hydroxy-11-(hydroxymethyl)-11-methoxy-4,4,6a,6b,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diyl diacet ate | C33H52O7

(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-10-Hydroxy-11-(hydroxymethyl)-11-methoxy-4,4,6a,6b,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diyl diacet ate

  • Molecular FormulaC33H52O7
  • Average mass560.762 Da
  • Monoisotopic mass560.371277 Da
  • ChemSpider ID24713457

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-10-Hydroxy-11-(hydroxymethyl)-11-methoxy-4,4,6a,6b,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3,9-diyl-diaceta t [German] [ACD/IUPAC Name]
(3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-10-Hydroxy-11-(hydroxymethyl)-11-methoxy-4,4,6a,6b,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diyl diacet ate [ACD/IUPAC Name]
3,4,10-Picenetriol, 1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-eicosahydro-2-(hydroxymethyl)-2-methoxy-6a,6b,9,9,12a-pentamethyl-, 4,10-diacetate, (2S,3R,4R,4aR,6aS,6bR,8aR,10R,12aR,12bR,14 bR)- [ACD/Index Name]
Diacétate de (3R,4aR,6aR,6bS,8aR,9R,10R,11S,12aR,14aR,14bR)-10-hydroxy-11-(hydroxyméthyl)-11-méthoxy-4,4,6a,6b,14b-pentaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicène-3, 9-diyle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509673/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 610.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 183.0±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54076.83
ACD/KOC (pH 5.5): 85010.20
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 54076.77
ACD/KOC (pH 7.4): 85010.10
Polar Surface Area: 102 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 479.2±5.0 cm3

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