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

Paclitaxel

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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)OC1C2=C(C)C(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(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»))-
  • 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
Sources

Physical Properties

Property Value Unit Source
Δfgas -1865.61 kJ/mol Joback Calculated Property
Δvap 237.43 kJ/mol Joback Calculated Property
logPoct/wat 4.31 Crippen Calculated Property
Pc 767.34 kPa Joback Calculated Property
Tboil 2229.50 K Joback Calculated Property
Tc 4248.49 K Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
>CH- 2
-O- (nonring) 4
-O- (ring) 1
>C=O (ring) 1
-N= 1
=CH- (ring) 15
-OH (alcohol) 4
=C< (ring) 5
=C< 1
>C< (ring) 4
>C=O (nonring) 4
-CH3 6
>CH- (ring) 6
-CH2- (ring) 3

Similar Compounds

Thebaine. Heptafluorobutyryl-codeine. Ergocristin. Chlortetracycline hydrochloride. Nalmefene, bis(trifluoroacetate). Etorphine. Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-, (5'«alpha»)-. Octaethyl-porphyrin, Si-(OTBDMS)2-derivative. ERGOTAMINE. 3-O,6-O,N-Triacetylnormorphine. Brucine. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Cyanocobalamin. 6-O,N-Diacetylnorcodeine. Ergotamine, dihydro, methanesulfonate (salt).

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