Basic information
- CAS
960155-98-0- Standard SMILES
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)CCC(=O)O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C- InChIKey
LNKYWHXCKVSEBC-FRAIECQRSA-N- Molecular formula
- C47H57NO17
- Average molar mass
- 907.9 g/mol
- Monoisotopic mass
- 907.36264935
Names & identifiers
- Preferred name
- Docetaxel 2'-hemisuccinate
- IUPAC
- 4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoic acid
Names & synonyms
Docetaxel 2'-hemisuccinateMLQ4KNR245960155-98-01-((1R,2S)-1-((((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)OXY)CARBONYL)-2-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-2-PHENYLETHYL) BUTANEDIOATEBUTANEDIOIC ACID, 1-((1R,2S)-1-((((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)OXY)CARBONYL)-2-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-2-PHENYLETHYL) ESTERButanedioic acid, 1-[(1R,2S)-1-[[[(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]oxy]carbonyl]-2-[[(1,1-dimethylethoxy)carbonyl]amino]-2-phenylethyl] esterRefChem:200714UNII-MLQ4KNR245TH1902 PAYLOADTH-1902 PAYLOADSudocetaxel (USAN/INN)SUDOCETAXEL [USAN]
Show more names
SCHEMBL272070CHEMBL5314594D12579
Database identifiers
- CAS
960155-98-0- PubChem CID
- 58220091
- ChEMBL
CHEMBL5314594- UNII
- MLQ4KNR245
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 268 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 18
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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