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Paclitaxel
CAS: 33069-62-4 | C47H51NO14
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
33069-62-4
Molecular Formula:
C47H51NO14
Molecular Mass:
853.92 g/mol
Names and Synonyms:
Paclitaxel
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)-
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
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]]-
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
Taxol
NSC 125973
Taxol A
Paclitaxel
BMS 181339-01
Yewtaxan
Plaxicel
ABI 007
TaxAlbin
QW 8184
Ebetaxel
Capxol
MBT 0206
Abraxane
Genexol-PM
Pacliex
Genexol
Genetaxyl
NK 105
Mitotax
OncoGel
Onxal
DHP 107
EndoTAG 1
Genaxol
Intaxel
Taxus
TAXUS stent
(-)-Paclitaxel
Taxus Liberte
EmPAC
Tocosol Paclitaxel
Cyclopax
Zisu
LEP-ETU
Liposome-entrapped paclitaxel easy-to-use
Paxene
Infinnium
Padexol
Sindaxel
Nanoxel
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
PTX
Cypher select
Coroflex Please
Nab-paclitaxel
TAXUS Express
IG 001
Cynviloq
IG 002
Nanotax
Pacitaxel
Cremophor-free paclitaxel
Oraxol
Anzatax
Pazenir
Apealea
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
Key Properties
Melting Point
213-216 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 853.92 g/mol | CAS Common Chemistry |
| 853.918 g/mol | RDKit | |
| 853.330955312 g/mol | RDKit | |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RCINICONZNJXQF-MZXODVADSA-N | CAS Common Chemistry |
| Melting Point | 213-216 °C (decomp) | CAS Common Chemistry |
| Name | Paclitaxel | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 224.77999999999997 Ų | RDKit |
| LogP | 4.310500000000005 | RDKit |
| Molar Refractivity | 219.38969999999944 | RDKit |
