ChemSpider 2D Image | (2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoa te | C37H59NO12

(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoa te

  • Molecular FormulaC37H59NO12
  • Average mass709.864 Da
  • Monoisotopic mass709.403748 Da
  • ChemSpider ID23258385

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoate
(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl octanoa te [ACD/IUPAC Name]
(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-Acetoxy-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-7-yl-octanoa t [German] [ACD/IUPAC Name]
Octanoate de (2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acétoxy-4-[(7-aminoheptanoyl)oxy]-2,3,3a-trihydroxy-3,6,9-triméthyl-8-{[(2Z)-2-méthyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,7,8,9b-décahydroazuléno[4,5-b]furan -7-yle [French] [ACD/IUPAC Name]
Octanoic acid, (2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-[(7-amino-1-oxoheptyl)oxy]-2,3,3a,4,5,6,6a,7,8,9b-decahydro-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]az uleno[4,5-b]furan-7-yl ester [ACD/Index Name]
octanoic acid, (2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-[(7-amino-1-oxoheptyl)oxy]-2,3,3a,4,5,6,6a,7,8,9b-decahydro-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]azuleno[4,5-b]furan-7-yl ester
Octanoic acid (2S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(7-amino-heptanoyloxy)-2,3a-dihydroxy-3-(S)-hydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-7-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.9±6.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.548
Molar Refractivity: 183.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 26.41
ACD/KOC (pH 5.5): 47.80
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 46.70
ACD/KOC (pH 7.4): 84.54
Polar Surface Area: 201 Å2
Polarizability: 72.8±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 578.3±5.0 cm3

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