ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C38H56O13

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

  • Molecular FormulaC38H56O13
  • Average mass720.843 Da
  • Monoisotopic mass720.372070 Da
  • ChemSpider ID29416846

  • 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-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]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-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]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]
Octanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acétoxy-3a,4-bis(butyryloxy)-3-hydroxy-3,6,9-triméthyl-8-{[(2Z)-2-méthyl-2-butenoyl]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-hydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-3a,4-bis(1-oxobutoxy)azuleno[4,5-b] furan-7-yl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 698.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.0±6.0 kJ/mol
Flash Point: 199.5±25.0 °C
Index of Refraction: 1.529
Molar Refractivity: 183.6±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 8.51
ACD/LogD (pH 5.5): 8.19
ACD/BCF (pH 5.5): 980702.06
ACD/KOC (pH 5.5): 676566.25
ACD/LogD (pH 7.4): 8.19
ACD/BCF (pH 7.4): 980375.88
ACD/KOC (pH 7.4): 676341.25
Polar Surface Area: 178 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 595.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement