ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (2E)-2-methyl-2-butenoate | C45H53NO14

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC45H53NO14
  • Average mass831.901 Da
  • Monoisotopic mass831.346619 Da
  • ChemSpider ID9978272

  • 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)-2-Méthyl-2-buténoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl (2E)-2-methylbut-2-enoate
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
173101-54-7 [RN]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl- 12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
iso cephalomannine
Isocephalomannine
Iso-cephalomannine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 927.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 141.3±3.0 kJ/mol
    Flash Point: 514.6±34.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 212.8±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 4
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 3
    ACD/LogP: 7.03
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 178.98
    ACD/KOC (pH 5.5): 1426.14
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 178.97
    ACD/KOC (pH 7.4): 1426.08
    Polar Surface Area: 221 Å2
    Polarizability: 84.3±0.5 10-24cm3
    Surface Tension: 64.2±5.0 dyne/cm
    Molar Volume: 610.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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