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

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

  • Molecular FormulaC35H58O9
  • Average mass622.830 Da
  • Monoisotopic mass622.408081 Da
  • ChemSpider ID114928707

  • defined stereocentres - 12 of 14 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)-1,4-dihydroxy-1,5-dimethyl-5-hexen-1-yl]dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-, (3S,3aR,4R,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,4R,6S,7S,9aR,9bR)-4-(α-L-Arabinopyranosyloxy)-3-[(2S)-2,5-dihydroxy-6-methyl-6-hepten-2-yl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3S,3aR,4R,6S,7S,9aR,9bR)-4-(α-L-Arabinopyranosyloxy)-3-[(2S)-2,5-dihydroxy-6-methyl-6-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,6S,7S,9aR,9bR)-4-(α-L-arabinopyranosyloxy)-3-[(2S)-2,5-dihydroxy-6-méthyl-6-heptén-2-yl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
1644624-86-1 [RN]
3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Cyclocarioside J

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

Density: 1.2±0.1 g/cm3
Boiling Point: 750.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.8±6.0 kJ/mol
Flash Point: 227.1±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 167.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.05
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 476.41
ACD/KOC (pH 5.5): 1672.96
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 26.66
Polar Surface Area: 157 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 514.7±5.0 cm3

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