ChemSpider 2D Image | [(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-Diacetoxy-8-(3-furyl)-11-hydroxy-1,5a,7a,10b-tetramethyl-3-oxo-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tetradecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-1-yl] methyl (2E)-2-methyl-2-butenoate | C35H46O10

[(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-Diacetoxy-8-(3-furyl)-11-hydroxy-1,5a,7a,10b-tetramethyl-3-oxo-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tetradecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-1-yl] methyl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC35H46O10
  • Average mass626.734 Da
  • Monoisotopic mass626.309082 Da
  • ChemSpider ID8162028

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de [(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-diacétoxy-8-(3-furyl)-11-hydroxy-1,5a,7a,10b-tétraméthyl-3-oxo-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tétradécahydro-1H-cyclopenta[5 ,6]naphto[2,1-c]oxépin-1-yl]méthyle [French] [ACD/IUPAC Name]
[(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-Diacetoxy-8-(3-furyl)-11-hydroxy-1,5a,7a,10b-tetramethyl-3-oxo-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tetradecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-1-yl] methyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
[(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-Diacetoxy-8-(3-furyl)-11-hydroxy-1,5a,7a,10b-tetramethyl-3-oxo-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tetradecahydro-1H-cyclopenta[5,6]naphtho[2,1-c]oxepin-1-yl] methyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, [(1S,5S,5aR,7S,7aS,8S,10bR,11R,12aR)-5,7-bis(acetyloxy)-8-(3-furanyl)-3,4,5,5a,5b,6,7,7a,8,9,10b,11,12,12a-tetradecahydro-11-hydroxy-1,5a,7a,10b-tetramethyl-3-oxo-1H-cyclop enta[5,6]naphth[2,1-c]oxepin-1-yl]methyl ester, (2E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 688.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 370.1±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4055.97
ACD/KOC (pH 5.5): 13312.76
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4055.97
ACD/KOC (pH 7.4): 13312.76
Polar Surface Area: 139 Å2
Polarizability: 64.6±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 500.9±5.0 cm3

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