Found 20 results

Search term: MF = 'C_{34}H_{52}O_{12}'
ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate | C34H52O12

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

  • Molecular FormulaC34H52O12
  • Average mass652.769 Da
  • Monoisotopic mass652.345886 Da
  • ChemSpider ID90662297

  • defined stereocentres - 9 of 9 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-3,6,9-trimethyl-8-{[(2R)-2-methylbutanoyl]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-3,6,9-trimethyl-8-{[(2R)-2-methylbutanoyl]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-4-(butyryloxy)-3,3a-dihydroxy-3,6,9-triméthyl-8-{[(2R)-2-méthylbutanoyl]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-3,6,9-trimethyl-8-[(2R)-2-methyl-1-oxobutoxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl es ter [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: 685.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 115.0±6.0 kJ/mol
Flash Point: 203.1±25.0 °C
Index of Refraction: 1.531
Molar Refractivity: 165.1±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.54
ACD/BCF (pH 5.5): 54802.94
ACD/KOC (pH 5.5): 85825.55
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 7.4): 54760.90
ACD/KOC (pH 7.4): 85759.72
Polar Surface Area: 172 Å2
Polarizability: 65.4±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 533.3±5.0 cm3

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