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Paclitaxel
CAS: 33069-62-4 | C47H51NO14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33069-62-4
Molecular Formula:
C47H51NO14
Molecular Weight:
853.918 g/mol
Names and Synonyms:
Paclitaxel
Common Name
LEP-ETU
Synonym
Zisu
Synonym
Cyclopax
Synonym
Tocosol Paclitaxel
Synonym
EmPAC
Synonym
Taxus Liberte
Synonym
(-)-Paclitaxel
Synonym
TAXUS stent
Synonym
Taxus
Synonym
Intaxel
Synonym
Genaxol
Synonym
EndoTAG 1
Synonym
DHP 107
Synonym
Onxal
Synonym
OncoGel
Synonym
Mitotax
Synonym
NK 105
Synonym
Genetaxyl
Synonym
Genexol
Synonym
Pacliex
Synonym
Genexol-PM
Synonym
Abraxane
Synonym
MBT 0206
Synonym
Capxol
Synonym
Ebetaxel
Synonym
QW 8184
Synonym
TaxAlbin
Synonym
ABI 007
Synonym
Plaxicel
Synonym
Yewtaxan
Synonym
BMS 181339-01
Synonym
Paclitaxel
Synonym
Taxol A
Synonym
NSC 125973
Synonym
Taxol
Synonym
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
Synonym
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 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, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-
Synonym
Tax-11-en-9-one, 5β,20-epoxy-1,2α,4,7β,10β,13α-hexahydroxy-, 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
Synonym
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)-
Synonym
Apealea
Synonym
Pazenir
Synonym
Anzatax
Synonym
Oraxol
Synonym
Cremophor-free paclitaxel
Synonym
Pacitaxel
Synonym
Nanotax
Synonym
IG 002
Synonym
Cynviloq
Synonym
IG 001
Synonym
TAXUS Express
Synonym
Nab-paclitaxel
Synonym
Coroflex Please
Synonym
Cypher select
Synonym
PTX
Synonym
5β,20-Epoxy-1,2a,4,7β,10β,13α-hexahydroxy-tax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine
Synonym
Nanoxel
Synonym
Sindaxel
Synonym
Padexol
Synonym
Infinnium
Synonym
Paxene
Synonym
Liposome-entrapped paclitaxel easy-to-use
Synonym
Identifiers:
SMILES:
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 853.918 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 853.330955312 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 62 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 14 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 10 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 224.77999999999997 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 4.310500000000005 | RDKit |
| molecular_mass | 853.92 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(NC(=O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=RCINICONZNJXQF-MZXODVADSA-N None | Legacy Database |
| cas-melting-point | 213-216 °C (decomp) None | Legacy Database |
| cas-name | Paclitaxel None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 219.38969999999944 | RDKit |