3'-(4-Azidobenzamido)taxol
Basic information
- CAS
153695-19-3- Standard SMILES
CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccc(N=[N+]=[N-])cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O- InChIKey
GVICBXRQYJAMJC-MZXODVADSA-N- Molecular formula
- C47H50N4O14
- Average molar mass
- 894.9 g/mol
- Monoisotopic mass
- 894.33235228
Overview
photolabels the N-terminal 31 AAs of beta-tubulin; structure in first source
Names & identifiers
- Preferred name
- 3'-(4-Azidobenzamido)taxol
- IUPAC
- [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-[(4-azidobenzoyl)amino]-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
- English name
- 3'-(4-azidobenzamido)taxol
- Molecular formula
- C47H50N4O14
- Molecular weight
- 894.92
Names & synonyms
AzidotaxolAzb-taxol3'-(4-Azidobenzamido)taxol153695-19-3N-(4-Azidobenzoyl)-N-debenzoyltaxolN-((3,5-(3)H)-4-Azidobenzoyl)-N-debenzoyltaxolRefChem:90280(+)-Cephalostatin IICHEMBL307603
Database identifiers
- CAS
153695-19-3- PubChem CID
- 3081900
- ChEMBL
CHEMBL307603- Nikkaji
- J588.727E
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 15
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,970
Physicochemical properties
- pka
- 11.84 · 11.840±0.20(predicted)
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Compound notes
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