ChemSpider 2D Image | 2-[(3alpha,4beta,5beta,8alpha,9beta,10alpha,13alpha,14beta,15beta)-4-(Carboxymethyl)-15-isopropenyl-18-methoxy-4,9-dimethyl-18-oxoandrostan-3-yl]-2-methylpropanoic acid | C31H48O6

2-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-4-(Carboxymethyl)-15-isopropenyl-18-methoxy-4,9-dimethyl-18-oxoandrostan-3-yl]-2-methylpropanoic acid

  • Molecular FormulaC31H48O6
  • Average mass516.709 Da
  • Monoisotopic mass516.345093 Da
  • ChemSpider ID9641310

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-4-(Carboxymethyl)-15-isopropenyl-18-methoxy-4,9-dimethyl-18-oxoandrostan-3-yl]-2-methylpropanoic acid [ACD/IUPAC Name]
2-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-4-(Carboxymethyl)-15-isopropenyl-18-methoxy-4,9-dimethyl-18-oxoandrostan-3-yl]-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-4-(carboxyméthyl)-15-isopropényl-18-méthoxy-4,9-diméthyl-18-oxoandrostan-3-yl]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Androstan-18-oic acid, 4-(carboxymethyl)-3-(1-carboxy-1-methylethyl)-4,9-dimethyl-15-(1-methylethenyl)-, 18-methyl ester, (3α,4β,5β,8α,9β,10α,13α,14β,15β)- [ACD/Index Name]
2-[(3α,4β,5β,8α,9β,10α,13α,14β,15β)-4-(carboxymethyl)-18-methoxy-4,9-dimethyl-18-oxo-15-(prop-1-en-2-yl)androstan-3-yl]-2-methylpropanoic acid
28-Methyl ester of 2,3-secolup-20(29)en-2,3,28-trioic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL487010/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 615.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 99.7±6.0 kJ/mol
Flash Point: 190.0±18.1 °C
Index of Refraction: 1.522
Molar Refractivity: 141.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 2551.49
ACD/KOC (pH 5.5): 3186.99
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 2.79
ACD/KOC (pH 7.4): 3.49
Polar Surface Area: 101 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 463.5±3.0 cm3

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