ChemSpider 2D Image | 3'-N-debenzoyltaxol(1+) | C40H48NO13

3'-N-debenzoyltaxol(1+)

  • Molecular FormulaC40H48NO13
  • Average mass750.807 Da
  • Monoisotopic mass750.312012 Da
  • ChemSpider ID27471329

  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2R)-3-{[(2α,5β,7β,10β,13α)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenyl-1-propanaminium [German] [ACD/IUPAC Name]
(1S,2R)-3-{[(2α,5β,7β,10β,13α)-4,10-Diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenyl-1-propanaminium [ACD/IUPAC Name]
(1S,2R)-3-{[(2α,5β,7β,10β,13α)-4,10-Diacétoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-13-yl]oxy}-2-hydroxy-3-oxo-1-phényl-1-propanaminium [French] [ACD/IUPAC Name]
3'-N-debenzoyltaxol(1+)
Benzenepropanoic acid, β-amino-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,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-tetra methyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, conjugate acid, (αR,βS)- [ACD/Index Name]
N-debenzoyl-(3'-RS)-taxol
13-O-3-phenylisoserinoyl baccatin III
3'-N-debenzoyltaxol
3'-N-debenzoyl-taxol

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

CHEBI:63863 [DBID]
  • Miscellaneous

    • Chemical Class:

      The organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. ChEBI CHEBI:63863

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

Density:
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.3±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.37
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 48.35
Polar Surface Area: 220 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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