ChemSpider 2D Image | DIMETHYL CEANOTHATE | C32H50O5

DIMETHYL CEANOTHATE

  • Molecular FormulaC32H50O5
  • Average mass514.736 Da
  • Monoisotopic mass514.365845 Da
  • ChemSpider ID10283657

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-Hydroxy-10-isopropényl-3,3,5a,5b,12b-pentaméthyloctadécahydrodicyclopenta[a,i]phénanthrène-1,7a(1H)-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
31300-24-0 [RN]
Dicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid, octadecahydro-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(1-methylethenyl)-, dimethyl ester, (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)- [ACD/Index Name]
Dimethyl (1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylate [ACD/IUPAC Name]
DIMETHYL CEANOTHATE
Dimethyl-(1R,2S,3aR,5aR,5bR,7aS,10R,10aR,10bR,12aR,12bR)-2-hydroxy-10-isopropenyl-3,3,5a,5b,12b-pentamethyloctadecahydrodicyclopenta[a,i]phenanthren-1,7a(1H)-dicarboxylat [German] [ACD/IUPAC Name]
Ceanothic acid dimethyl ester
dimethyl (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylate

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

U3010YVM0D [DBID]
UNII:U3010YVM0D [DBID]
UNII-U3010YVM0D [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.7±6.0 kJ/mol
Flash Point: 164.5±23.6 °C
Index of Refraction: 1.521
Molar Refractivity: 144.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.17
ACD/LogD (pH 5.5): 7.40
ACD/BCF (pH 5.5): 248488.67
ACD/KOC (pH 5.5): 253241.78
ACD/LogD (pH 7.4): 7.40
ACD/BCF (pH 7.4): 248488.67
ACD/KOC (pH 7.4): 253241.78
Polar Surface Area: 73 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 474.0±3.0 cm3

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