ChemSpider 2D Image | (3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-Ethoxy-10-hydroxy-6,10-dimethyl-3,5,7-undecatrien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid | C32H48O6

(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-Ethoxy-10-hydroxy-6,10-dimethyl-3,5,7-undecatrien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

  • Molecular FormulaC32H48O6
  • Average mass528.720 Da
  • Monoisotopic mass528.345093 Da
  • ChemSpider ID9895389

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-Ethoxy-10-hydroxy-6,10-dimethyl-3,5,7-undecatrien-2-yliden]-7-hydroxy-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-6-carbonsäure [German] [ACD/IUPAC Name]
(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-Ethoxy-10-hydroxy-6,10-dimethyl-3,5,7-undecatrien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid [ACD/IUPAC Name]
1H-Benz[e]indene-6-carboxylic acid, 3-[(2E,4E,6E)-8-ethoxy-9-hydroxy-1,5,9-trimethyl-2,4,6-decatrien-1-ylidene]dodecahydro-7-hydroxy-3a,6,9a-trimethyl-2-oxo-, (3E,3aS,5aR,6R,7R,9aR,9bS)- [ACD/Index Name]
Acide (3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-éthoxy-10-hydroxy-6,10-diméthyl-3,5,7-undécatrién-2-ylidène]-7-hydroxy-3a,6,9a-triméthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalène-6-carboxylique [French] [ACD/IUPAC Name]
(3E,3aS,5aR,6R,7R,9aR,9bS)-3-[(3E,5E,7E)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-7-hydroxy-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
globostellatic acid H
Globostellatic acid H, I
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495471/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 690.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.8±6.0 kJ/mol
Flash Point: 215.8±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 150.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 123.50
ACD/KOC (pH 5.5): 489.02
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 7.99
Polar Surface Area: 104 Å2
Polarizability: 59.5±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 471.2±3.0 cm3

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