7-Epi Paclitaxel
PubChem CID: 4666
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| Compound Synonyms | 7-Epi Paclitaxel, 379688-61-6, NSC 125973, 608129-32-4, Paclitaxel-[d5], Neuro_000060, CHEMBL100910, SCHEMBL18389589, CHEBI:91594, DTXSID60860480, RCINICONZNJXQF-UHFFFAOYSA-N, HMS3267I12, BCP13612, LSM-1400, NSC358882, STL451051, STL454988, AKOS037482516, NSC-358882, NCGC00016048-03, LS-15477, SY016928, BRD-A23723433-001-01-2, Q27163425, 7,11-Methano-5H-cyclodeca(3,4)benz(1,2-b)oxete, benzenepropanoic acid deriv., 7-epi-Paclitaxel pound>>7-Epi-Taxol pound>>7-Epipaclitaxel pound>>Paclitaxel Impurity E, [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate, [4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, [diacetoxy-(3-benzamido-2-hydroxy-3-phenyl-propanoyl)oxy-dihydroxy-tetramethyl-oxo-[?]yl] benzoate, 4,10-bis(acetyloxy)-1,7-dihydroxy-13-({2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, 4,10-Bis(acetyloxy)-13-[(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy]-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, N-[3-({4,10-bis(acetyloxy)-1,7-dihydroxy-9-oxo-2-[(phenylcarbonyl)oxy]-5,20-epoxytax-11-en-13-yl}oxy)-2-hydroxy-3-oxo-1-phenylpropyl]benzenecarboximidic acid, 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 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,12-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C47H51NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCINICONZNJXQF-UHFFFAOYSA-N |
| Fcsp3 | 0.4468085106382978 |
| Logs | -3.948 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.277 |
| Synonyms | N-(3-{[4,12-bis(acetyloxy)-2-(benzoyloxy)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-15-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)benzenecarboximidate, 7 Epi taxol, 7-Epi-taxol, Anzatax, Bris taxol, Onxol, Paclitaxel, (4 alpha)-isomer, Paxene, Praxel, Taxol, Taxol a, Taxol, bris |
| Compound Name | 7-Epi Paclitaxel |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 853.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 853.331 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 853.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.05853030967742 |
| 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) |
| Smiles | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Taxanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torreya Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Torreya Nuncifera (Plant) Rel Props:Source_db:cmaup_ingredients