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ChemSpider 2D Image | paclitaxel | C47H51NO14

paclitaxel

  • Molecular FormulaC47H51NO14
  • Average mass853.906 Da
  • Monoisotopic mass853.330933 Da
  • ChemSpider ID10368587

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(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]
Anzatax [Trade name]
benzenepropanoic acid, b-(benzoylamino)-a-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-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (aR,bS)-
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
More...

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

ABI 007 [DBID]
Benzenepropanoic acid, β-(benzoylamino)-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-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [DBID] [ACD/Index Name]
BMS 181339-01 [DBID]
CHEBI:45863 [DBID]
DA8340700 [DBID]
DRG 0190 [DBID]
HSDB 6839 [DBID]
P88XT4IS4D [DBID]
QW 8184 [DBID]
ABI-007 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white crystalline powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      IPR-RAT LD50 33 mg kg-1, IPR-MUS LD50 128 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent, Phytogenic; Tubulin Modulator; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D4019

    • Safety:

      L01CD01 Wikidata Q423762
      Safety glasses, gloves. Do not breathe dust. OU Chemical Safety Data (No longer updated) More details

    • Chemical Class:

      A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, <ital>Taxus brevifolia</ital>. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the form er generic name 'taxol' is now limited, as Taxol is a registered trade mark. ChEBI CHEBI:45863
      A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the form; er generic name 'taxol' is now limited, as Taxol is a registered trade mark. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45863
      A tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic na me 'taxol' is now limited, as Taxol is a registered trade mark. ChEBI CHEBI:45863

    • Bio Activity:

      ADCs cytotoxin MedChem Express HY-B0015
      ADCs cytotoxin Microtubule/Tubulin MedChem Express HY-B0015
      Antibody-drug conjugates/ADCs Related MedChem Express HY-B0015
      Antibody-drug conjugates/ADCs Related; Cell Cycle/DNA Damage; MedChem Express HY-B0015
      Paclitaxel is a microtubule polymer stabilizer with IC50 of 0.1 pM in human endothelial cells. MedChem Express
      Paclitaxel is a microtubule polymer stabilizer with IC50 of 0.1 pM in human endothelial cells.; IC50 Value: 0.1 pM ; Target: microtubule; in vitro: Paclitaxel inhibits non-endothelial type human cells at 104 - to 105 -fold higher concentrations, with IC50 of 1 nM-10 nM. MedChem Express HY-B0015
      Paclitaxel is a microtubule polymer stabilizer with IC50 of 0.1 pM in human endothelial cells.;IC50 Value: 0.1 pM ;Target: microtubule;In vitro: Paclitaxel inhibits non-endothelial type human cells at 104 - to 105 -fold higher concentrations, with IC50 of 1 nM-10 nM. The selectivity of Paclitaxel inhibition of cell proliferation is also species specific, as mouse ECs are not sensitive to Paclitaxel at ultra low concentrations. Inhibition of human ECs by Paclitaxel at ultra low concentrations does not affect the cellular microtubule structure, and the treated cells do not show G2/M cell cycle arrest and apoptosis, suggesting a novel but as yet unidentified mechanism of action. In an in vitro angiogenesis assay, Paclitaxel at ultra low concentrations blocks human ECs from forming sprouts and tubes in the three-dimensional fibrin matrix. In the presence of SMF, the efficient concentration of Paclitaxel on K562 cells is decreased from 50 to 10 ng/mL. The cell cycle arrest effect of Pac MedChem Express HY-B0015

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

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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