ChemSpider 2D Image | (1R,2S,3S,4aS,6R,8R,8aS)-2,6-Diacetoxy-8-[(1E)-2-acetyl-1,3-butadien-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxodecahydro-1-naphthalenyl benzoate | C30H36O9

(1R,2S,3S,4aS,6R,8R,8aS)-2,6-Diacetoxy-8-[(1E)-2-acetyl-1,3-butadien-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxodecahydro-1-naphthalenyl benzoate

  • Molecular FormulaC30H36O9
  • Average mass540.601 Da
  • Monoisotopic mass540.235962 Da
  • ChemSpider ID8590355

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2S,3S,4aS,6R,8R,8aS)-2,6-Diacetoxy-8-[(1E)-2-acetyl-1,3-butadien-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxodecahydro-1-naphthalenyl benzoate [ACD/IUPAC Name]
(1R,2S,3S,4aS,6R,8R,8aS)-2,6-Diacetoxy-8-[(1E)-2-acetyl-1,3-butadien-1-yl]-3-hydroxy-4,4,8a-trimethyl-7-oxodecahydro-1-naphthalinyl-benzoat [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 1-[(1E)-2-acetyl-1,3-butadien-1-yl]-3,7-bis(acetyloxy)-8-(benzoyloxy)octahydro-6-hydroxy-5,5,8a-trimethyl-, (1R,3R,4aS,6S,7S,8R,8aS)- [ACD/Index Name]
Benzoate de (1R,2S,3S,4aS,6R,8R,8aS)-2,6-diacétoxy-8-[(1E)-2-acétyl-1,3-butadién-1-yl]-3-hydroxy-4,4,8a-triméthyl-7-oxodécahydro-1-naphtalényle [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472848/
NORSTAMINONE A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 207.7±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 140.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 351.08
ACD/KOC (pH 5.5): 2309.96
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 351.08
ACD/KOC (pH 7.4): 2309.95
Polar Surface Area: 133 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 435.7±5.0 cm3

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