ChemSpider 2D Image | 6-hydroxypaclitaxel | C47H51NO15

6-hydroxypaclitaxel

  • Molecular FormulaC47H51NO15
  • Average mass869.906 Da
  • Monoisotopic mass869.325867 Da
  • ChemSpider ID8232016

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2α,5β,6α,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
153212-75-0 [RN]
6?-hydroxypaclitaxel
6-hydroxypaclitaxel
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,3S,4R,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-3,4,11-trihydroxy-4 a,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]
Benzoate de (2α,5β,6α,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(????????????)6??-Hydroxy Paclitaxel
(2α,5β,6α,7β,10β,13α)-4,10-diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,6,7-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
?S-(benzoylamino)-?R-hydroxy-(2aR,3S,4R,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-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester-benzenepropanoic acid
1315376-90-9 [RN]
More...

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

CHEBI:63859 [DBID]
P97L07N47V [DBID]
UNII:P97L07N47V [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 979.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.6±3.0 kJ/mol
Flash Point: 546.4±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 220.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 217.15
ACD/KOC (pH 5.5): 1637.78
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.13
ACD/KOC (pH 7.4): 1637.68
Polar Surface Area: 242 Å2
Polarizability: 87.5±0.5 10-24cm3
Surface Tension: 71.9±5.0 dyne/cm
Molar Volume: 608.3±5.0 cm3

Click to predict properties on the Chemicalize site


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