ChemSpider 2D Image | Cephalomannine | C45H53NO14

Cephalomannine

  • Molecular FormulaC45H53NO14
  • Average mass831.901 Da
  • Monoisotopic mass831.346619 Da
  • ChemSpider ID4445130
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(2α,3ξ,5β,7β,10β,13α)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-methylbut-2-enoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro- 4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
Benzoate de (2α,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-1,7-dihydroxy-13-{[(2R,3S)-2-hydroxy-3-{[(2E)-2-méthyl-2-butenoyl]amino}-3-phénylpropanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
Cephalomannine
MFCD01075131 [MDL number]
Paclitaxel Related Compound A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 318735 [DBID]
C10579 [DBID]
C4991_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 929.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.6±3.0 kJ/mol
Flash Point: 516.0±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: 6.59
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.75
ACD/KOC (pH 5.5): 1396.18
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.74
ACD/KOC (pH 7.4): 1396.11
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

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