ChemSpider 2D Image | 3-{(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-(alpha-L-Arabinopyranosyloxy)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic a cid | C35H58O9

3-{(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-(α-L-Arabinopyranosyloxy)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic a cid

  • Molecular FormulaC35H58O9
  • Average mass622.830 Da
  • Monoisotopic mass622.408081 Da
  • ChemSpider ID8707350

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, 4-(α-L-arabinopyranosyloxy)-3-[(1S,3E)-1,5-dihydroxy-1,5-dimethyl-3-hexen-1-yl]dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-, (3S,3aR,4R,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-(α-L-Arabinopyranosyloxy)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic a cid [ACD/IUPAC Name]
3-{(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-(α-L-Arabinopyranosyloxy)-3-[(2S,4E)-2,6-dihydroxy-6-methyl-4-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-(α-L-arabinopyranosyloxy)-3-[(2S,4E)-2,6-dihydroxy-6-méthyl-4-heptén-2-yl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propan oïque [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 768.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.6±6.0 kJ/mol
Flash Point: 233.9±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 168.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 344.33
ACD/KOC (pH 5.5): 1326.03
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 5.49
ACD/KOC (pH 7.4): 21.13
Polar Surface Area: 157 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 512.7±5.0 cm3

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