Found 44 results

Search term: C36H54O12 (Found by molecular formula)
ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-4,6-Bis(butyryloxy)-3,3a-dihydroxy-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 | C36H54O12

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-4,6-Bis(butyryloxy)-3,3a-dihydroxy-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 FormulaC36H54O12
  • Average mass678.807 Da
  • Monoisotopic mass678.361511 Da
  • ChemSpider ID26349983

  • 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)-4,6-Bis(butyryloxy)-3,3a-dihydroxy-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)-4,6-Bis(butyryloxy)-3,3a-dihydroxy-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)-4,6-bis(butyryloxy)-3,3a-dihydroxy-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)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-4,6-bis(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1253557/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 710.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 208.4±26.4 °C
Index of Refraction: 1.536
Molar Refractivity: 174.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 3
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 7.61
ACD/BCF (pH 5.5): 356139.38
ACD/KOC (pH 5.5): 327658.47
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 355804.44
ACD/KOC (pH 7.4): 327350.31
Polar Surface Area: 172 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 557.9±5.0 cm3

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