ChemSpider 2D Image | (2Z)-6-[(3S,3aS,3bR,6S,6aR,7aS,9aS)-6a-(2-Carboxyethyl)-3,4-dihydroxy-6-isopropenyl-3a,9a-dimethyl-3a,3b,4,5,6,6a,7,8,9,9a-decahydro-3H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-6-hydroxy-2-methyl-2- heptenoic acid | C30H44O7

(2Z)-6-[(3S,3aS,3bR,6S,6aR,7aS,9aS)-6a-(2-Carboxyethyl)-3,4-dihydroxy-6-isopropenyl-3a,9a-dimethyl-3a,3b,4,5,6,6a,7,8,9,9a-decahydro-3H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-6-hydroxy-2-methyl-2- heptenoic acid

  • Molecular FormulaC30H44O7
  • Average mass516.666 Da
  • Monoisotopic mass516.308716 Da
  • ChemSpider ID95601432

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2Z)-6-[(3S,3aS,3bR,6S,6aR,7aS,9aS)-6a-(2-Carboxyethyl)-3,4-dihydroxy-6-isopropenyl-3a,9a-dimethyl-3a,3b,4,5,6,6a,7,8,9,9a-decahydro-3H-cyclopenta[a]cyclopropa[e]naphthalen-1-yl]-6-hydroxy-2-methyl-2- heptenoic acid [ACD/IUPAC Name]
(2Z)-6-[(3S,3aS,3bR,6S,6aR,7aS,9aS)-6a-(2-Carboxyethyl)-3,4-dihydroxy-6-isopropenyl-3a,9a-dimethyl-3a,3b,4,5,6,6a,7,8,9,9a-decahydro-3H-cyclopenta[a]cyclopropa[e]naphthalin-1-yl]-6-hydroxy-2-methyl-2- heptensäure [German] [ACD/IUPAC Name]
3H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(4Z)-5-carboxy-1-hydroxy-1-methyl-4-hexen-1-yl]-3a,3b,4,5,6,8,9,9a-octahydro-3,4-dihydroxy-3a,9a-dimethyl-6-(1-methylethenyl)-, (3S,3 aS,3bR,6S,6aR,7aS,9aS)- [ACD/Index Name]
Acide (2Z)-6-[(3S,3aS,3bR,6S,6aR,7aS,9aS)-6a-(2-carboxyéthyl)-3,4-dihydroxy-6-isopropényl-3a,9a-diméthyl-3a,3b,4,5,6,6a,7,8,9,9a-décahydro-3H-cyclopenta[a]cyclopropa[e]naphtalén-1-yl]-6-hydroxy-2-méth yl-2-hepténoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.1±6.0 kJ/mol
Flash Point: 403.1±29.4 °C
Index of Refraction: 1.596
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 41.33
ACD/KOC (pH 5.5): 197.26
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 58.8±5.0 dyne/cm
Molar Volume: 410.1±5.0 cm3

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