ChemSpider 2D Image | Erlangerin A | C27H28O11

Erlangerin A

  • Molecular FormulaC27H28O11
  • Average mass528.505 Da
  • Monoisotopic mass528.163147 Da
  • ChemSpider ID9235617

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2Z)-2-Méthyl-2-buténoate de (3aR,4R,9R,9aS)-9-(1,3-benzodioxol-5-yl)-3a,9a-dihydroxy-6,7,8-triméthoxy-1-oxo-1,3,3a,4,9,9a-hexahydronaphto[2,3-c]furan-4-yle [French] [ACD/IUPAC Name]
(3aR,4R,9R,9aS)-9-(1,3-Benzodioxol-5-yl)-3a,9a-dihydroxy-6,7,8-trimethoxy-1-oxo-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4-yl (2Z)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3aR,4R,9R,9aS)-9-(1,3-Benzodioxol-5-yl)-3a,9a-dihydroxy-6,7,8-trimethoxy-1-oxo-1,3,3a,4,9,9a-hexahydronaphtho[2,3-c]furan-4-yl-(2Z)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3aR,4R,9R,9aS)-9-(1,3-benzodioxol-5-yl)-1,3,3a,4,9,9a-hexahydro-3a,9a-dihydroxy-6,7,8-trimethoxy-1-oxonaphtho[2,3-c]furan-4-yl ester, (2Z)- [ACD/Index Name]
Erlangerin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.0±3.0 kJ/mol
Flash Point: 212.2±25.0 °C
Index of Refraction: 1.639
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.68
ACD/KOC (pH 5.5): 931.25
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.58
ACD/KOC (pH 7.4): 930.32
Polar Surface Area: 139 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 68.6±5.0 dyne/cm
Molar Volume: 360.8±5.0 cm3

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