ChemSpider 2D Image | Ortataxel | C44H57NO17

Ortataxel

  • Molecular FormulaC44H57NO17
  • Average mass871.920 Da
  • Monoisotopic mass871.362671 Da
  • ChemSpider ID5293609

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-Diacetoxy-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trio ;xapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-Diacetoxy-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trio ;xapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl-benzoat [German] [ACD/IUPAC Name]
186348-23-2 [RN]
8H61Y4E29N
Bay-59-8862
Benzoate de (1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacétoxy-9-hydroxy-15-{[(2R,3S)-2-hydroxy-5-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoyl]oxy}-10,14,20,20-tétraméthyl-11,18-dioxo- ;6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-én-2-yle [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (3aS,4R,7R,8aS,9S,10aR,12aS,12bR,13S,13aS)-7,12a-bis(acetyloxy)-13-(benzoyloxy)-3a,4,7,8,8a,9,10,10a,12,12a,12b,13-dodecahyd ro-9-hydroxy-5,8a,14,14-tetramethyl-2,8-dioxo-6,13a-methano-13aH-1,3-dioxolo[8,9]cyclodeca[1,2-d][1]benzoxet-4-yl ester, (2R,3S)- [ACD/Index Name]
Ortataxel [Wiki]
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoate
(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoyl]oxy}-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl benzoateNA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8271 [DBID]
IDN-5109 [DBID]
BAY-59 [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: 929.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.7±3.0 kJ/mol
Flash Point: 516.0±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 213.2±0.4 cm3
#H bond acceptors: 18
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.56
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10205.13
ACD/KOC (pH 5.5): 25769.25
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10204.27
ACD/KOC (pH 7.4): 25767.07
Polar Surface Area: 246 Å2
Polarizability: 84.5±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 638.9±5.0 cm3

Click to predict properties on the Chemicalize site


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