ChemSpider 2D Image | globostellatic acid B | C33H48O7

globostellatic acid B

  • Molecular FormulaC33H48O7
  • Average mass556.730 Da
  • Monoisotopic mass556.340027 Da
  • ChemSpider ID8991932

  • 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

(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Acetoxy-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethyl-3,5,8-undecatrien-2-yliden]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalin-6-carbonsäure [German] [ACD/IUPAC Name]
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-Acetoxy-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethyl-3,5,8-undecatrien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid [ACD/IUPAC Name]
1H-Benz[e]indene-6-carboxylic acid, 7-(acetyloxy)dodecahydro-3-[(2E,4E,7E)-9-hydroxy-6-methoxy-1,5,9-trimethyl-2,4,7-decatrien-1-ylidene]-3a,6,9a-trimethyl-2-oxo-, (3Z,3aS,5aR,6R,7R,9aR,9bS)- [ACD/Index Name]
Acide (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acétoxy-3-[(3E,5E,8E)-10-hydroxy-7-méthoxy-6,10-diméthyl-3,5,8-undécatrién-2-ylidène]-3a,6,9a-triméthyl-2-oxododécahydro-1H-cyclopenta[a]naphtalène-6-carboxylique [French] [ACD/IUPAC Name]
globostellatic acid B
(3Z,3aS,5aR,6R,7R,9aR,9bS)-7-(acetyloxy)-3-[(3E,5E,8E)-10-hydroxy-7-methoxy-6,10-dimethylundeca-3,5,8-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxododecahydro-1H-cyclopenta[a]naphthalene-6-carboxylic 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: 679.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 208.7±25.0 °C
Index of Refraction: 1.550
Molar Refractivity: 154.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 330.64
ACD/KOC (pH 5.5): 999.45
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 5.38
ACD/KOC (pH 7.4): 16.26
Polar Surface Area: 110 Å2
Polarizability: 61.3±0.5 10-24cm3
Surface Tension: 47.0±5.0 dyne/cm
Molar Volume: 485.0±5.0 cm3

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