ChemSpider 2D Image | Methyl (3E,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-carboxylate | C34H50O7

Methyl (3E,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-carboxylate

  • Molecular FormulaC34H50O7
  • Average mass570.757 Da
  • Monoisotopic mass570.355652 Da
  • ChemSpider ID23076338

  • 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)-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-carboxylate de méthyl e [French] [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-, methyl ester, (3E,3aS,5aR,6R,7R,9aR, 9bS)- [ACD/Index Name]
Methyl (3E,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-carboxylate [ACD/IUPAC Name]
Methyl-(3E,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-carboxylat [German] [ACD/IUPAC Name]
13E-globostellatic acid B methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL392801/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 650.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±6.0 kJ/mol
Flash Point: 195.2±25.0 °C
Index of Refraction: 1.538
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9774.73
ACD/KOC (pH 5.5): 24986.56
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9774.73
ACD/KOC (pH 7.4): 24986.56
Polar Surface Area: 99 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 509.8±5.0 cm3

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