ChemSpider 2D Image | (4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,14bS)-10,12-Diacetoxy-9,9-bis(acetoxymethyl)-8a-hydroxy-6a,6b,12a-trimethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenec arboxylic acid | C37H52O11

(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,14bS)-10,12-Diacetoxy-9,9-bis(acetoxymethyl)-8a-hydroxy-6a,6b,12a-trimethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenec arboxylic acid

  • Molecular FormulaC37H52O11
  • Average mass672.802 Da
  • Monoisotopic mass672.350952 Da
  • ChemSpider ID8684072

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,14bS)-10,12-Diacetoxy-9,9-bis(acetoxymethyl)-8a-hydroxy-6a,6b,12a-trimethyl-2-methylen-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picencar bonsäure [German] [ACD/IUPAC Name]
(4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,14bS)-10,12-Diacetoxy-9,9-bis(acetoxymethyl)-8a-hydroxy-6a,6b,12a-trimethyl-2-methylene-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-4a(2H)-picenec arboxylic acid [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 10,12-bis(acetyloxy)-9,9-bis[(acetyloxy)methyl]-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-8a-hydroxy-6a,6b,12a-trimethyl-2-methylene-, (4aS,6aS,6bR,8 aS,10S,12R,12aS,12bS,14bS)- [ACD/Index Name]
Acide (4aS,6aS,6bR,8aS,10S,12R,12aS,12bS,14bS)-10,12-diacétoxy-9,9-bis(acétoxyméthyl)-8a-hydroxy-6a,6b,12a-triméthyl-2-méthylène-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadécahydro-4a(2H)-p icènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 704.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.7±6.0 kJ/mol
Flash Point: 208.2±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 173.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 2146.12
ACD/KOC (pH 5.5): 4116.71
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 34.04
ACD/KOC (pH 7.4): 65.29
Polar Surface Area: 163 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 533.1±5.0 cm3

Click to predict properties on the Chemicalize site


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