ChemSpider 2D Image | Taxagifine | C37H44O13

Taxagifine

  • Molecular FormulaC37H44O13
  • Average mass696.737 Da
  • Monoisotopic mass696.278198 Da
  • ChemSpider ID23168591
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2E)-3-Phénylacrylate de (2α,5α,7β,9α,10β,12α)-2,7,9,10-tétraacétoxy-11-hydroxy-13-oxo-12,17-époxytax-4(20)-én-5-yle [French] [ACD/IUPAC Name]
(2α,5α,7β,9α,10β,12α)-2,7,9,10-Tetraacetoxy-11-hydroxy-13-oxo-12,17-epoxytax-4(20)-en-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2α,5α,7β,9α,10β,12α)-2,7,9,10-Tetraacetoxy-11-hydroxy-13-oxo-12,17-epoxytax-4(20)-en-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2α,5α,7β,9α,10β,12α)-2,7,9,10-tetrakis(acetyloxy)-11-hydroxy-13-oxo-12,17-epoxytax-4(20)-en-5-yl (2E)-3-phenylprop-2-enoate
2-Propenoic acid, 3-phenyl-, (1S,3aR,4R,5R,5aR,7S,9S,9aS,10R,11S,11aR)-5,9,10,11-tetrakis(acetyloxy)tetradecahydro-11a-hydroxy-1,3a,9a-trimethyl-6-methylene-13-oxo-1,4-ethanobenzo[5,6]cycloocta[1,2-c] furan-7-yl ester, (2E)- [ACD/Index Name]
2-propenoic acid, 3-phenyl-, (1S,3aR,4R,5R,5aR,7S,9S,9aS,10R,11S,11aR)-5,9,10,11-tetrakis(acetyloxy)tetradecahydro-11a-hydroxy-1,3a,9a-trimethyl-6-methylene-13-oxo-1,4-ethanobenzo[5,6]cycloocta[1,2-c]furan-7-yl ester, (2E)-
Taxagifine
(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl (2E)-3-phenylprop-2-enoate
2-hydroxy-1,5,15-trimethyl-3,4,6,11-tetra(methylcarbonyloxy)-9-methylene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadec-8-yl 3-phenyl-(E)-2-propenoate
81489-69-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 736.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 221.0±26.4 °C
Index of Refraction: 1.576
Molar Refractivity: 174.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.93
ACD/KOC (pH 5.5): 3114.27
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.91
ACD/KOC (pH 7.4): 3114.11
Polar Surface Area: 178 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 526.2±5.0 cm3

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