ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methyl-3-pentenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C34H50O12

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methyl-3-pentenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate

  • Molecular FormulaC34H50O12
  • Average mass650.754 Da
  • Monoisotopic mass650.330200 Da
  • ChemSpider ID16736473

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methyl-3-pentenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6-dimethyl-8-{[(3Z)-3-methyl-3-pentenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl-octanoat [German] [ACD/IUPAC Name]
67526-95-8 [RN]
Octanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acétoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6-diméthyl-8-{[(3Z)-3-méthyl-3-pentenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan-7-yle [French] [ACD/IUPAC Name]
Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6-dimethyl-8-[[(3Z)-3-methyl-1-oxo-3-penten-1-yl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]fur an-7-yl ester [ACD/Index Name]
[(3S,3Ar,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6-dimethyl-8-[(Z)-3-methylpent-3-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 699.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 209.0±25.0 °C
Index of Refraction: 1.540
Molar Refractivity: 165.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 6.22
ACD/BCF (pH 5.5): 31640.63
ACD/KOC (pH 5.5): 57923.98
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 31616.01
ACD/KOC (pH 7.4): 57878.91
Polar Surface Area: 172 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 526.0±5.0 cm3

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