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, Â«betaÂ»-(benzoylamino)-Â«alphaÂ»-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, (Â«alphaÂ»R,Â«betaÂ»S)-
Benzenepropanoic acid, Â«betaÂ»-(benzoylamino)-Â«alphaÂ»-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-(2aÂ«alphaÂ»,4Â«betaÂ»,4aÂ«betaÂ»,6Â«betaÂ»,9Â«alphaÂ»(Â«alphaÂ» R*,betaS*),11Â«alphaÂ»,12Â«alphaÂ»,12aÂ«alphaÂ»,12bÂ«alphaÂ»))-
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, 5Â«betaÂ»,20-epoxy-1,2Â«alphaÂ»,4,7Â«betaÂ»,10Â«betaÂ»,13Â«alphaÂ»- hexahydroxy-, 4,10-diacetate 2-benzoate, 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
Taxol

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
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).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	1.5893		Relay (1.0) Calculated Property
Δ_fG°	-930.02	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-2069.97	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	256.44	kJ/mol	Relay (1.0) Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log₁₀WS	-3.52		Aq. Solubility Prediction
logP_oct/wat	4.310		Crippen Calculated Property
McVol	620.430	ml/mol	McGowan Calculated Property
P_c	767.34	kPa	Joback Calculated Property
T_boil	946.18	K	Relay (1.0) Calculated Property
T_c	1448.21	K	Relay (1.0) Calculated Property
T_fus	[487.65; 488.15]	K
T_fus	487.65	K	Aq. Solubility Prediction
T_fus	488.15	K	Solubility of Anti-Inflammatory, Anti-Cancer, and Anti-HIV Drugs in Supercritical Carbon Dioxide
V_c	2.177	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Normorphine, N-trimethylsilyl-, bis(trimethylsilyl) ether.

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Thymidine, 3'-O-acetyl, 5'-O-cyclotetramethylene-tertbutylsilyl.

Find more compounds similar to Paclitaxel.

Mixtures

Carbon dioxide + Paclitaxel

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
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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Chemical Properties of Paclitaxel (CAS 33069-62-4)

Physical Properties

Similar Compounds

Mixtures

Sources