ChemSpider 2D Image | Methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylate | C30H48O3

Methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylate

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID28425471

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-Hydroxy-2,2,6b,9,9,12a-hexaméthyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadécahydro-4a(2H)-picènecarboxylate de méthyle [French] [ACD/IUPAC Name]
4a(2H)-Picenecarboxylic acid, 1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-, methyl ester, (4aS,6bR,8aR,10S,12aR,12bR,14bS)- [ACD/Index Name]
Methyl (4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picenecarboxylate [ACD/IUPAC Name]
Methyl-(4aS,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-octadecahydro-4a(2H)-picencarboxylat [German] [ACD/IUPAC Name]
[107160-24-7] [RN]
107160-24-7 [RN]
MFCD20261001
Pyrocincholic acid methyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 523.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.7±6.0 kJ/mol
Flash Point: 191.8±22.9 °C
Index of Refraction: 1.544
Molar Refractivity: 133.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 9.00
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1870120.75
ACD/LogD (pH 7.4): 9.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1870120.75
Polar Surface Area: 47 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

Click to predict properties on the Chemicalize site


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