ChemSpider 2D Image | (2S,3S,4aS,4bS,6aS,6bR,7S,8S,9aR,10R,10aS,10bR)-2,3-Diacetoxy-8-[(1R)-1-(butyryloxy)-2-ethyl-3-methylbutyl]-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-10-yl butyrate (non-p referred name) | C41H66O9

(2S,3S,4aS,4bS,6aS,6bR,7S,8S,9aR,10R,10aS,10bR)-2,3-Diacetoxy-8-[(1R)-1-(butyryloxy)-2-ethyl-3-methylbutyl]-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-10-yl butyrate (non-p referred name)

  • Molecular FormulaC41H66O9
  • Average mass702.957 Da
  • Monoisotopic mass702.470703 Da
  • ChemSpider ID9942378

  • defined stereocentres - 12 of 15 defined stereocentres

More details:

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

(2S,3S,4aS,4bS,6aS,6bR,7S,8S,9aR,10R,10aS,10bR)-2,3-Diacetoxy-8-[(1R)-1-(butyryloxy)-2-ethyl-3-methylbutyl]-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-10-yl butyrate (non-p referred name) [ACD/IUPAC Name]
(2S,3S,4aS,4bS,6aS,6bR,7S,8S,9aR,10R,10aS,10bR)-2,3-Diacetoxy-8-[(1R)-1-(butyryloxy)-2-ethyl-3-methylbutyl]-4a,6a,7-trimethyloctadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-10-ylbutyrat (non-pre ferred name) [German] [ACD/IUPAC Name]
Butyrate de (2S,3S,4aS,4bS,6aS,6bR,7S,8S,9aR,10R,10aS,10bR)-2,3-diacétoxy-8-[(1R)-1-(butyryloxy)-2-éthyl-3-méthylbutyl]-4a,6a,7-triméthyloctadécahydro-1H-naphto[2',1':4,5]indéno[2,1-b]furan-10-yle (no n-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 687.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 273.1±31.5 °C
Index of Refraction: 1.519
Molar Refractivity: 190.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 2
ACD/LogP: 9.49
ACD/LogD (pH 5.5): 8.87
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1584377.50
ACD/LogD (pH 7.4): 8.87
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1584377.50
Polar Surface Area: 114 Å2
Polarizability: 75.5±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 628.2±5.0 cm3

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