ChemSpider 2D Image | (2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b,8-tetramethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo[2,3-d][1,3]oxazo
l-3-yl octanoate | C36H53NO11

(2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b,8-tetramethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo[2,3-d][1,3]oxazo l-3-yl octanoate

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID29420461
  • 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,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b,8-tetramethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo[2,3-d][1,3]oxazo l-3-yl octanoate [ACD/IUPAC Name]
(2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-Acetoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b,8-tetramethyl-2-{[(2Z)-2-methyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,6b,9a,10a-decahydroazuleno[5',4':4,5]furo[2,3-d][1,3]oxazo l-3-yl-octanoat [German] [ACD/IUPAC Name]
Octanoate de (2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-acétoxy-6-(butyryloxy)-6a-hydroxy-1,4,6b,8-tétraméthyl-2-{[(2Z)-2-méthyl-2-butenoyl]oxy}-2,3,3a,4,5,6,6a,6b,9a,10a-décahydroazuléno[5',4':4,5]furo[2,3 -d][1,3]oxazol-3-yle [French] [ACD/IUPAC Name]
Octanoic acid, (2S,3S,3aR,4S,6S,6aR,6bS,9aR,10aS)-4-(acetyloxy)-2,3,3a,4,5,6,6a,6b,9a,10a-decahydro-6a-hydroxy-1,4,6b,8-tetramethyl-2-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-6-(1-oxobutoxy)azuleno[5', 4':4,5]furo[2,3-d]oxazol-3-yl ester [ACD/Index Name]
10.1021/jm4001083

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 694.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.3±6.0 kJ/mol
Flash Point: 373.7±31.5 °C
Index of Refraction: 1.563
Molar Refractivity: 173.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.55
ACD/BCF (pH 5.5): 309258.84
ACD/KOC (pH 5.5): 280779.69
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 372129.81
ACD/KOC (pH 7.4): 337860.97
Polar Surface Area: 156 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 42.4±7.0 dyne/cm
Molar Volume: 535.0±7.0 cm3

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