ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-Trihydroxy-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-4,7-diyl dioctanoate | C36H56O11

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-Trihydroxy-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-4,7-diyl dioctanoate

  • Molecular FormulaC36H56O11
  • Average mass664.823 Da
  • Monoisotopic mass664.382263 Da
  • ChemSpider ID26350503

  • 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)-3,3a,6-Trihydroxy-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-4,7-diyl dioctanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-Trihydroxy-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-4,7-diyl-dioctanoat [German] [ACD/IUPAC Name]
Dioctanoate de (3S,3aR,4S,6S,6aR,7S,8S,9bS)-3,3a,6-trihydroxy-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]furane-4,7-diyle [French] [ACD/IUPAC Name]
Octanoic acid, (3S,3aR,4S,6S,6aR,7S,8S,9bS)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a,6-trihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxoazuleno[4,5-b]furan-4,7-diyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1253556/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 718.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.9±6.0 kJ/mol
Flash Point: 211.6±26.4 °C
Index of Refraction: 1.541
Molar Refractivity: 173.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 576504.56
ACD/KOC (pH 5.5): 462543.47
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 576171.69
ACD/KOC (pH 7.4): 462276.41
Polar Surface Area: 166 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 552.4±5.0 cm3

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