4-Desacetylpaclitaxel 4-methyl carbonate
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Molecular Identity
4-Desacetylpaclitaxel 4-methyl carbonate
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 6918494
2D Structure
Properties
C47H51NO15
Molecular Formula
869.90
Molecular Weight
g/mol
869.3259
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
231
TPSA
May have limited oral absorption
4
H-Bond Donors
15
H-Bond Acceptors
1810
Complexity
SMILES
Canonical SMILES
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)OC)O)C)OC(=O)CIsomeric SMILES
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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)OC)O)C)OC(=O)CSynonyms(16)
BMS-1887974-Desacetylpaclitaxel 4-methyl carbonate172481-83-3Bms188797BMS 188797UNII-0HG7S0S5810HG7S0S581[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateCHEMBL1096237SCHEMBL12168431DTXSID50169318DB12619NS00073486Q272367884-DESACETYLPACLITAXEL 4-METHYL CARBONATE [WHO-DD]
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4-Desacetylpaclitaxel 4-methyl carbonate
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