Basic information
- CAS
185681-64-5- Standard SMILES
CCCCCC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C- InChIKey
NZLHIVUUYZXTDR-OFSAWIQQSA-N- Molecular formula
- C53H61NO15
- Average molar mass
- 952 g/mol
- Monoisotopic mass
- 951.40412024
Overview
a taxane analog
Names & identifiers
- Preferred name
- 7-Hexanoyltaxol
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-hexanoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Names & synonyms
7-hexanoyltaxolQP2 cpdIU18HO8U80185681-64-5RefChem:106114QP-2UNII-IU18HO8U80QP2SCHEMBL29369511[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-9-hexanoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoateQ27280899
Database identifiers
- CAS
185681-64-5- PubChem CID
- 9854496
- UNII
- IU18HO8U80
- Nikkaji
- J1.878.317G
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 227 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 20
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,980
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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