Docetaxel
PubChem CID: 148124
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| Compound Synonyms | docetaxel, 114977-28-5, Taxotere, Docetaxel anhydrous, Docetaxel Winthrop, Docetaxol, Docetaxel Kabi, EmDOC, Docetaxolum, Docefrez, Taxoel, Docetaxel Teva, Docetaxel Accord, RP-56976, Docetaxel [INN], Docetaxel, anhydrous, DOCETAXEL MYLAN, Docecad, NSC-628503, DTXSID0040464, N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol, RP 56976, TXL, DOCETAXEL TEVA PHARMA, NSC 628503, UNII-699121PHCA, CHEBI:4672, HSDB 6965, N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol, 699121PHCA, Taxotere (TN), RP56976, CABAZITAXEL METABOLITE (RP56976), BIND 014, N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel, DTXCID8020464, CKD-810, NSC628503, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, Docetaxel, Trihydrate, taxotel, DOCETAXEL (USP-RS), UNII-15H5577CQD, MFCD00800737, MFCD00871399, DOCETAXEL (EP MONOGRAPH), DOCETAXEL (USP IMPURITY), DOCETAXEL (USP MONOGRAPH), (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate, (2alpha,5beta,7beta,10beta,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, 4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate, Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-, CAS-114977-28-5, NSC 759850, Docetaxolum [INN-Latin], DOCETAXEL TRIHYDRATE (EP MONOGRAPH), docetaxelum, N-DEBENZOYL-N-TERT-BUTOXYCARBONYL-10-DEACETYL TAXOL, Docetaxel?, docetaxel 114977-28-5, XRP-6976L, ANX-514, SDP-014, SID 530, Docetaxel (TN), NCGC00181306-01, NCGC00181306-02, 4-(acetyloxy)-13alpha-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate, Taxotere (Aventis), CID148124, Docetaxolum (Latin), N-debenzoyl-N-Boc-10-deacetyl taxol, Docetaxel (Standard), bind-014, Docetaxel (JAN/INN), DOCETAXEL [JAN], DOCETAXEL [MI], CHEMBL92, DOCETAXEL [HSDB], Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-, SCHEMBL4419, N Debenzoyl N tert butoxycarbonyl 10 deacetyltaxol, Docetaxel - Bio-X trade mark, GTPL6809, BIND 014 [WHO-DD], BDBM36351, HY-B0011R, SYP-0704A, ZDZOTLJHXYCWBA-VCVYQWHSSA-, L01CD02, HMS2089K08, 114915-20-7, EX-A1206, HY-B0011, Tox21_112781, Tox21_113088, AC-383, DOCETAXEL ANHYDROUS [WHO-DD], AKOS015960718, AKOS024457953, Tox21_112781_1, CS-1144, DB01248, FD10817, KS-1452, Docetaxel, purum, >=97.0% (HPLC), NCGC00181306-04, NCGC00242509-01, BD164373, D4102, NS00006849, D07866, EN300-123047, AB01273941-01, AB01273941-02, Q420436, SR-01000003023, W-60384, SR-01000003023-5, BRD-K30577245-001-04-3, BRD-K30577245-341-01-9, Z1546621742, Anhydrous Docetaxel, European Pharmacopoeia (EP) Reference Standard, (1S,2S,3R,4S,5R,7S,8S,10R,13S)-4-Acetoxy-2-benzoyloxy-5,20-epoxy-1,7,10-trihydroxy-9-oxotax-11-en-13-yl (2R,3S)-3-(1,1-dimethylethyl)oxycarbonylamino-2-hydroxy-3-phenylpropanoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (aR,bS)-b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxybenzenepropanoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate, (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5.BETA.,20-EPOXY-1,2.ALPHA.,4,7.BETA.,10.BETA.,13.ALPHA.-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE, (2R,3S)-N-CARBOXY-3-PHENYLISOSERINE, N-TERT-BUTYL ESTER, 13-ESTER WITH 5beta,20-EPOXY-1,2alpha,4,7beta,10beta,13alpha-HEXAHYDROXYTAX-11-EN-9-ONE 4-ACETATE 2-BENZOATE, [acetoxy-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-trihydroxy-tetramethyl-oxo-[?]yl] benzoate, Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aR,6R,9S,11S,12S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,4a,6,11-tetrahydroxy-8,12a,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR)-, hydrate (1:3), Benzenepropanoic acid,1-dimethylethoxy)carbonyl]amino]-.alpha.-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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) |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-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 |
| Target Id | NPT5406, NPT713 |
| Xlogp | 1.6 |
| Molecular Formula | C43H53NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDZOTLJHXYCWBA-VCVYQWHSSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -4.244 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.278 |
| Compound Name | Docetaxel |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 807.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 807.347 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 807.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.248221448275865 |
| Inchi | InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients