ChemSpider 2D Image | (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy l-11-oxo-6-oxatetracyclo[11.3.1.0~3,10~.0~4,7~]heptadec-13-en-2-yl benzoate | C43H59NO16

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy l-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate

  • Molecular FormulaC43H59NO16
  • Average mass845.926 Da
  • Monoisotopic mass845.383362 Da
  • ChemSpider ID5293791

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy ;l-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy ;l-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate (non-preferred name) [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy ;l-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-Acetoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-dimethyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(methoxycarbonyl)oxy]-10,14,17,17-tetramethy ;l-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl-benzoat (non-preferred name) [German] [ACD/IUPAC Name]
355113-98-3 [RN]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acétoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-diméthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(méthoxycarbonyl)oxy]-10,14,17,1 ;7-tétraméthyl-11-oxo-6-oxatétracyclo[11.3.1.03,10.04,7]heptadéc-13-én-2-yle [French] [ACD/IUPAC Name]
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acétoxy-1,9-dihydroxy-15-{[(2R,3S)-2-hydroxy-4,4-diméthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoyl]oxy}-4-[(méthoxycarbonyl)oxy]-10,14,17,1 ;7-tétraméthyl-11-oxo-6-oxatétracyclo[11.3.1.03,10.04,7]heptadéc-13-én-2-yle (non-preferred name) [French] [ACD/IUPAC Name]
(2'R,3'S)-3'-tert-butyl-3'-N-tert-butyloxycarbonyl-4-O-deacetyl-3'-dephenyl-3'-N-debenzoyl-4-O-methoxycarbonylpaclitaxel

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

BMS-275183 [DBID]
UQC681JJIV [DBID]
UNII:UQC681JJIV [DBID]
UNII-UQC681JJIV [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 896.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.5±3.0 kJ/mol
Flash Point: 495.8±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 210.4±0.4 cm3
#H bond acceptors: 17
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 6.83
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.29
ACD/KOC (pH 5.5): 3905.86
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.22
ACD/KOC (pH 7.4): 3905.50
Polar Surface Area: 240 Å2
Polarizability: 83.4±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 635.6±5.0 cm3

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