ChemSpider 2D Image | Methyl (2S,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate | C30H40O4

Methyl (2S,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID32055286

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexaméthyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-, methyl ester, (2S,4aS,6aS,12bR,14aS,14bR)- [ACD/Index Name]
Methyl (2S,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylate [ACD/IUPAC Name]
Methyl-(2S,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-2-picencarboxylat [German] [ACD/IUPAC Name]
1258-84-0 [RN]
MFCD01711331 [MDL number]
Pristimerin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 195.1±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 132.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.54
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 161443.38
ACD/KOC (pH 5.5): 185943.11
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 152019.42
ACD/KOC (pH 7.4): 175089.03
Polar Surface Area: 64 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 397.6±5.0 cm3

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