ChemSpider 2D Image | 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-Hydroxy-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid | C30H50O5

3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-Hydroxy-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID60600001

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5S)-tetrahydro-5-hydroxy-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)- [ACD/Index Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-Hydroxy-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalen-6-yl}propanoic acid [ACD/IUPAC Name]
3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-Hydroxy-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-7-isopropenyl-6,9a,9b-trimethyldodecahydro-1H-cyclopenta[a]naphthalin-6-yl}propansäure [German] [ACD/IUPAC Name]
Acide 3-{(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-7-isopropényl-6,9a,9b-triméthyldodécahydro-1H-cyclopenta[a]naphtalén-6-yl}propanoïque [French] [ACD/IUPAC Name]
246868-97-3 [RN]
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Aglinin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 595.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.8±6.0 kJ/mol
Flash Point: 184.1±23.6 °C
Index of Refraction: 1.527
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 7626.24
ACD/KOC (pH 5.5): 12176.71
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 121.52
ACD/KOC (pH 7.4): 194.02
Polar Surface Area: 87 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 449.3±3.0 cm3

Click to predict properties on the Chemicalize site


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