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Search term: RCINICONZNJXQF-MZXODVADBJ (Found by InChIKey (full match))

ChemSpider 2D Image | Taxol | C47H51NO14

Taxol

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID10368587
  • defined stereocentres - 11 of 11 defined stereocentres


More details:



Featured data source



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

Taxol [Wiki]
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1,9-dihydroxy-15-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Bis(acetyloxy)-1,9-dihydroxy-15-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-ylbenzolcarboxylat
(2a,5b,7b,10b,13a)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
33069-62-4 [RN]
5b,20-Epoxy-1,2a,4,7b,10b,13a-hexahydroxytax-11-en-9-one 4,10-Diacetate 2-Benzoate 13-Ester with (2R,3S)-N-Benzoyl-3-phenylisoserine
Abraxane [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ABI 007 [DBID]
CHEBI:45863 [DBID]
DRG 0190 [DBID]
HSDB 6839 [DBID]
QW 8184 [DBID]
ABI-007 [DBID]
AIDS002657 [DBID]
AIDS-002657 [DBID]
ANX-513 [DBID]
BMS-181339 [DBID]
More...
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      213-216 °C Oxford University Chemical Safety Data (No longer updated) More details
      214.5 °C Jean-Claude Bradley Open Melting Point Dataset 14775, 16370
      216.5 °C Jean-Claude Bradley Open Melting Point Dataset 28375
      213 °C (Decomposes) Matrix Scientific
      213 °C Biosynth Q-201533
      213 °C (Decomposes) Matrix Scientific 096914
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 33 mg kg-1, IPR-MUS LD50 128 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth Q-201533
      GHS08; GHS07 Biosynth Q-201533
      H315; H317; H318; H335; H361; H371; H413 Biosynth Q-201533
      IRRITANT Matrix Scientific 096914
      P260; P280; P305+P351+P338 Biosynth Q-201533
      Safety glasses, gloves. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
    • Compound Source:

      Isol. from the stem bark of Taxus brevifolia and Taxus cuspidata (Taxaceae) Zerenex Molecular [ZBioX-0069]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0069]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 957.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.0±3.0 kJ/mol
Flash Point: 532.6±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 219.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 536.14
ACD/KOC (pH 5.5): 3127.68
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 536.12
ACD/KOC (pH 7.4): 3127.55
Polar Surface Area: 221 Å2
Polarizability: 86.9±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 610.6±5.0 cm3

Click to predict properties on the Chemicalize site





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