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Molecule
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
Identifiers
CAS Registry Number
33069-62-4
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 Key
RCINICONZNJXQF-MZXODVADSA-N
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
Names and Synonyms
- Paclitaxel Common Name
- LEP-ETU Synonym
- Liposome-entrapped paclitaxel easy-to-use Synonym
- Paxene Synonym
- Infinnium Synonym
- Padexol Synonym
- Sindaxel Synonym
- Nanoxel Synonym
- Capxol 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
- 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-, 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
- 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv. Synonym
- Taxol Synonym
- NSC 125973 Synonym
- Taxol A Synonym
- Paclitaxel Synonym
- BMS 181339-01 Synonym
- Yewtaxan Synonym
- Plaxicel Synonym
- ABI 007 Synonym
- TaxAlbin Synonym
- QW 8184 Synonym
- Ebetaxel Synonym
- MBT 0206 Synonym
- Abraxane Synonym
- Genexol-PM Synonym
- Pacliex Synonym
- Genexol Synonym
- Genetaxyl Synonym
- NK 105 Synonym
- Mitotax Synonym
- OncoGel Synonym
- Onxal Synonym
- DHP 107 Synonym
- EndoTAG 1 Synonym
- Genaxol Synonym
- Intaxel Synonym
- Taxus Synonym
- TAXUS stent Synonym
- (-)-Paclitaxel Synonym
- Taxus Liberte Synonym
- EmPAC Synonym
- Tocosol Paclitaxel Synonym
- Cyclopax Synonym
- Zisu 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
- PTX Synonym
- Cypher select Synonym
- Coroflex Please Synonym
- Nab-paclitaxel Synonym
- TAXUS Express Synonym
- IG 001 Synonym
- Cynviloq Synonym
- IG 002 Synonym
- Nanotax Synonym
- Pacitaxel Synonym
- Cremophor-free paclitaxel Synonym
- Oraxol Synonym
- Anzatax Synonym
- Pazenir Synonym
- Apealea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 853.92 g/mol | CAS Common Chemistry |
| 853.918 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 |
| 224.78 Ų | RDKit | |
| LogP | 4.310500000000005 | RDKit |
| 4.3105 | RDKit | |
| Molar Refractivity | 219.38969999999944 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4468 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 853.330955312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 853.92 g/mol. Edit any field — others recompute live.
