Chemical Properties of PACLITAXEL

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)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1

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(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C

Molecular Weight¹

853.92

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»))-
• 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
• taxol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	93.88	kJ/mol	Joback Calculated Property
log10WS	-3.52		Aq. Solubility Prediction
logPoct/wat	3.736		Crippen Calculated Property
McVol	620.430	ml/mol	McGowan Calculated Property
Tfus	[487.65; 488.15]	K
Tfus	488.15	K	Solubility of Anti-Inflammatory, Anti-Cancer, and Anti-HIV Drugs in Supercritical Carbon Dioxide
Tfus	487.65	K	Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[6262.61; 40187.62]	J/mol×K	[2164.80; 3796.60]
Cp,gas	6262.61	J/mol×K	2164.80	Joback Calculated Property
Cp,gas	8832.72	J/mol×K	2436.77	Joback Calculated Property
Cp,gas	12394.69	J/mol×K	2708.73	Joback Calculated Property
Cp,gas	17129.84	J/mol×K	2980.70	Joback Calculated Property
Cp,gas	23219.50	J/mol×K	3252.67	Joback Calculated Property
Cp,gas	30844.99	J/mol×K	3524.63	Joback Calculated Property
Cp,gas	40187.62	J/mol×K	3796.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to PACLITAXEL.

Mixtures

• Carbon dioxide + PACLITAXEL

Sources

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.