ChemSpider 2D Image | 3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid | C30H50O5

3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid

  • Molecular FormulaC30H50O5
  • Average mass490.715 Da
  • Monoisotopic mass490.365814 Da
  • ChemSpider ID23339100

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1H-Cyclopenta[a]cyclopropa[e]naphthalene-6a(7H)-propanoic acid, 1-[(1R,4R)-4,5-dihydroxy-1,5-dimethylhexyl]decahydro-6-[1-(hydroxymethyl)ethenyl]-3a,9a-dimethyl-, (1R,3aS,3bR,6R,6aR,7aS,9aR)- [ACD/Index Name]
3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid [ACD/IUPAC Name]
3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-Dihydroxy-6-methyl-2-heptanyl]-6-(3-hydroxy-1-propen-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalin-6a(7H)-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-dihydroxy-6-méthyl-2-heptanyl]-6-(3-hydroxy-1-propén-2-yl)-3a,9a-diméthyldécahydro-1H-cyclopenta[a]cyclopropa[e]naphtalén-6a(7H)-yl]propanoïque [French] [ACD/IUPAC Name]
3-[(1R,3aS,3bR,6R,6aR,7aS,9aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-(3-hydroxyprop-1-en-2-yl)-3a,9a-dimethyldecahydro-1H-cyclopenta[a]cyclopropa[e]naphthalen-6a(7H)-yl]propanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL491709/
Secaubrytriol (3,4-seco-cycloart-4(28)-ene-24,25,29-trihydroxy-3-oic acid)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 637.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±6.0 kJ/mol
Flash Point: 353.4±21.1 °C
Index of Refraction: 1.557
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1097.68
ACD/KOC (pH 5.5): 3110.57
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 17.63
ACD/KOC (pH 7.4): 49.95
Polar Surface Area: 98 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 430.3±5.0 cm3

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