ChemSpider 2D Image | koetjapic acid | C30H46O4

koetjapic acid

  • Molecular FormulaC30H46O4
  • Average mass470.684 Da
  • Monoisotopic mass470.339600 Da
  • ChemSpider ID23339075

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysencarbonsäure [German] [ACD/IUPAC Name]
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-Carboxyethyl)-8-isopropenyl-3,7,10a,10b,12a-pentamethyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydro-3-chrysenecarboxylic acid [ACD/IUPAC Name]
142905-27-9 [RN]
1-Chrysenepropanoic acid, 9-carboxy-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydro-1,4a,4b,6a,9-pentamethyl-2-(1-methylethenyl)-, (1S,2S,4aR,4bS,6aS,9S,10aR,12aR)- [ACD/Index Name]
Acide (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyéthyl)-8-isopropényl-3,7,10a,10b,12a-pentaméthyl-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadécahydro-3-chrysènecarboxylique [French] [ACD/IUPAC Name]
koetjapic acid
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid
CHEMBL495066
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495066/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 588.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 96.0±6.0 kJ/mol
Flash Point: 323.8±26.6 °C
Index of Refraction: 1.550
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.11
ACD/LogD (pH 5.5): 6.88
ACD/BCF (pH 5.5): 40238.03
ACD/KOC (pH 5.5): 23626.03
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 40.83
ACD/KOC (pH 7.4): 23.97
Polar Surface Area: 75 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 45.5±5.0 dyne/cm
Molar Volume: 424.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement