ChemSpider 2D Image | Sarcandrolide E | C38H44O12

Sarcandrolide E

  • Molecular FormulaC38H44O12
  • Average mass692.749 Da
  • Monoisotopic mass692.283264 Da
  • ChemSpider ID24665743

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de [(1aR,1bS,2R,4Z,4bR,8aR,9S,9aS,10aR,10bS,10cS,11aS,11bS)-7-(acétoxyméthyl)-2,9,11a-trihydroxy-4-(1-méthoxy-1-oxo-2-propanylidène)-1b,10b-diméthyl-3,6-dioxo-1,1a,1b,2,3,4,6 ,8,8a,9,9a,10,10a,10b,10c,11,11a,11b-octadécahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acéphénanthryléno[10a,10-b]furan-9-yl]méthyle [French] [ACD/IUPAC Name]
[(1aR,1bS,2R,4Z,4bR,8aR,9S,9aS,10aR,10bS,10cS,11aS,11bS)-7-(Acetoxymethyl)-2,9,11a-trihydroxy-4-(1-methoxy-1-oxo-2-propanyliden)-1b,10b-dimethyl-3,6-dioxo-1,1a,1b,2,3,4,6,8,8a,9,9a,10,10a,10b,10c,11,1 1a,11b-octadecahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acephenanthryleno[10a,10-b]furan-9-yl]methyl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
[(1aR,1bS,2R,4Z,4bR,8aR,9S,9aS,10aR,10bS,10cS,11aS,11bS)-7-(Acetoxymethyl)-2,9,11a-trihydroxy-4-(1-methoxy-1-oxo-2-propanylidene)-1b,10b-dimethyl-3,6-dioxo-1,1a,1b,2,3,4,6,8,8a,9,9a,10,10a,10b,10c,11, 11a,11b-octadecahydrocyclopropa[4,5]cyclopropa[4',5']cyclopenta[1',2':7,8]acephenanthryleno[10a,10-b]furan-9-yl]methyl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
1207185-06-5 [RN]
2-Butenoic acid, 2-methyl-, [(1aR,1bS,2R,4Z,4bR,8aR,9S,9aS,10aR,10bS,10cS,11aS,11bS)-7-[(acetyloxy)methyl]-1,1a,1b,2,3,4,6,8,8a,9,9a,10,10a,10b,10c,11,11a,11b-octadecahydro-2,9,11a-trihydroxy-4-(2-met hoxy-1-methyl-2-oxoethylidene)-1b,10b-dimethyl-3,6-dioxocyclopropa[4,5]cyclopropa[4',5']cyclopent[1',2':7,8]acephenanthryleno[10a,10-b]furan-9-yl]methyl ester, (2E)- [ACD/Index Name]
Sarcandrolide E

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

Density: 1.5±0.1 g/cm3
Boiling Point: 864.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.7±6.0 kJ/mol
Flash Point: 268.9±27.8 °C
Index of Refraction: 1.642
Molar Refractivity: 171.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.70
ACD/KOC (pH 5.5): 740.94
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.69
ACD/KOC (pH 7.4): 740.91
Polar Surface Area: 183 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 475.3±5.0 cm3

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