ChemSpider 2D Image | 2-{(6aR,7aR,8R,9R,10aS,10bS,10cR)-8-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6a,9-dihydroxy-7a,10a,10c-trimethyl-5-oxo-5,6a,7,7a,8,9,10,10a,10b,10c-decahydro-1H-benzo[de]cyclopenta[g ]chromen-3-yl}-2-methylpropanoic acid | C32H44O10

2-{(6aR,7aR,8R,9R,10aS,10bS,10cR)-8-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6a,9-dihydroxy-7a,10a,10c-trimethyl-5-oxo-5,6a,7,7a,8,9,10,10a,10b,10c-decahydro-1H-benzo[de]cyclopenta[g ]chromen-3-yl}-2-methylpropanoic acid

  • Molecular FormulaC32H44O10
  • Average mass588.686 Da
  • Monoisotopic mass588.293457 Da
  • ChemSpider ID90658010

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Cyclopenta[3,4]naphtho[1,8-bc]pyran-3-acetic acid, 8-[(1R,3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-5,6a,7,7a,8,9,10,10a,10b,10c-decahydro-6a,9-dihydroxy-α,α,7a,10a,10c-p entamethyl-5-oxo-, (6aR,7aR,8R,9R,10aS,10bS,10cR)- [ACD/Index Name]
2-{(6aR,7aR,8R,9R,10aS,10bS,10cR)-8-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6a,9-dihydroxy-7a,10a,10c-trimethyl-5-oxo-5,6a,7,7a,8,9,10,10a,10b,10c-decahydro-1H-benzo[de]cyclopenta[g ]chromen-3-yl}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{(6aR,7aR,8R,9R,10aS,10bS,10cR)-8-[(2R,4E)-6-Acetoxy-2-hydroxy-6-methyl-3-oxo-4-hepten-2-yl]-6a,9-dihydroxy-7a,10a,10c-trimethyl-5-oxo-5,6a,7,7a,8,9,10,10a,10b,10c-decahydro-1H-benzo[de]cyclopenta[g ]chromen-3-yl}-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 2-{(6aR,7aR,8R,9R,10aS,10bS,10cR)-8-[(2R,4E)-6-acétoxy-2-hydroxy-6-méthyl-3-oxo-4-heptén-2-yl]-6a,9-dihydroxy-7a,10a,10c-triméthyl-5-oxo-5,6a,7,7a,8,9,10,10a,10b,10c-décahydro-1H-benzo[de]cyclop enta[g]chromén-3-yl}-2-méthylpropanoïque [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: 772.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.2±6.0 kJ/mol
Flash Point: 244.1±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 151.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 7.01
ACD/KOC (pH 5.5): 77.39
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.22
Polar Surface Area: 168 Å2
Polarizability: 60.0±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 448.8±5.0 cm3

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