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Search term: MJLFQZMEQWPDGU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-Acetoxy-3,3a-dihydroxy-4-[(4-{4-hydroxy-3-[6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexyl]phenyl}butanoyl)oxy]-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]ox y}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate | C51H77NO15

(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-Acetoxy-3,3a-dihydroxy-4-[(4-{4-hydroxy-3-[6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexyl]phenyl}butanoyl)oxy]-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]ox y}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate

  • Molecular FormulaC51H77NO15
  • Average mass944.155 Da
  • Monoisotopic mass943.529000 Da
  • ChemSpider ID25058012

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-Acetoxy-3,3a-dihydroxy-4-[(4-{4-hydroxy-3-[6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexyl]phenyl}butanoyl)oxy]-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]ox y}-2-oxododecahydroazuleno[4,5-b]furan-7-yl octanoate [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-Acetoxy-3,3a-dihydroxy-4-[(4-{4-hydroxy-3-[6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexyl]phenyl}butanoyl)oxy]-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]ox y}-2-oxododecahydroazuleno[4,5-b]furan-7-yl-octanoat [German] [ACD/IUPAC Name]
Benzenebutanoic acid, 3-[6-[[(1,1-dimethylethoxy)carbonyl]amino]hexyl]-4-hydroxy-, (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-(acetyloxy)dodecahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2 -buten-1-yl]oxy]-2-oxo-7-[(1-oxooctyl)oxy]azuleno[4,5-b]furan-4-yl ester [ACD/Index Name]
Octanoate de (3S,3aR,4S,6S,6aR,7S,8S,9R,9aS,9bS)-6-acétoxy-3,3a-dihydroxy-4-[(4-{4-hydroxy-3-[6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexyl]phényl}butanoyl)oxy]-3,6,9-triméthyl-8-{[(2Z)-2-méthyl- 2-butenoyl]oxy}-2-oxododécahydroazuléno[4,5-b]furan-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.0 g/cm3
Boiling Point: 923.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 140.7±0.0 kJ/mol
Flash Point: 512.2±0.0 °C
Index of Refraction: 1.554
Molar Refractivity: 248.0±0.0 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 31
#Rule of 5 Violations: 3
ACD/LogP: 9.34
ACD/LogD (pH 5.5): 9.34
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2851572.00
ACD/LogD (pH 7.4): 9.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2847023.25
Polar Surface Area: 231 Å2
Polarizability: 98.3±0.0 10-24cm3
Surface Tension: 54.4±0.0 dyne/cm
Molar Volume: 774.0±0.0 cm3

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