Chemical Properties of Paclitaxel (CAS 33069-62-4)

InChI

InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)

InChI Key

RCINICONZNJXQF-UHFFFAOYSA-N

Formula

C47H51NO14

SMILES

CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Molecular Weight¹

853.91

CAS

33069-62-4

Other Names

• 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxete, benzenepropanoic acid deriv.
• Benzenepropanoic acid, «beta»-(benzoylamino)-«alpha»-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, («alpha»R,«beta»S)-
• Benzenepropanoic acid, «beta»-(benzoylamino)-«alpha»-hydroxy-, 6,12b-bis(acetyl oxy)-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, (2aR-(2a«alpha»,4«beta»,4a«beta»,6«beta»,9«alpha»(«alpha» R*,betaS*),11«alpha»,12«alpha»,12a«alpha»,12b«alpha»))-
• Benzenepropanoic acid, «beta»-(benzoylamino)-«alpha»-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, («alpha»R,«beta»S)-
• Benzenepropanoic acid, «beta»-(benzoylamino)-«alpha»-hydroxy-, 6,12b-bis(acetyl oxy)-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, (2aR-(2a«alpha»,4«beta»,4a«beta»,6«beta»,9«alpha»(«alpha» R*,betaS*),11«alpha»,12«alpha»,12a«alpha»,12b«alpha»))-
• Cissus quadrangularis extract
• NSC 125973
• Tax-11-en-9-one, 5«beta»,20-epoxy-1,2«alpha»,4,7«beta»,10«beta»,13«alpha»- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
• Tax-11-en-9-one, 5«beta»,20-epoxy-1,2«alpha»,4,7«beta»,10«beta»,13«alpha»- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
• Taxol

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1865.61	kJ/mol	Joback Calculated Property
ΔvapH°	237.43	kJ/mol	Joback Calculated Property
log10WS	-3.52		Aq. Sol...
logPoct/wat	4.310		Crippen Calculated Property
McVol	620.430	ml/mol	McGowan Calculated Property
Pc	767.34	kPa	Joback Calculated Property
Tboil	2229.50	K	Joback Calculated Property
Tc	4248.49	K	Joback Calculated Property
Tfus	[487.65; 488.15]	K
Tfus	487.65	K	Aq. Sol...
Tfus	488.15	K	Solubil...

Similar Compounds

Find more compounds similar to Paclitaxel.

Mixtures

• Carbon dioxide + Paclitaxel

Sources

• Crippen Method
• Solubility of Anti-Inflammatory, Anti-Cancer, and Anti-HIV Drugs in Supercritical Carbon Dioxide
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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