Taxol 7,2'-diacetate
Basic information
- CAS
81924-74-5- Standard SMILES
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(C)=O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C- InChIKey
WQUSBTYBTBXULJ-DMKBNJKNSA-N- Molecular formula
- C51H55NO16
- Average molar mass
- 938 g/mol
- Monoisotopic mass
- 937.35208467
Names & identifiers
- Preferred name
- Taxol 7,2'-diacetate
- IUPAC
- [(1S,2S,3R,4S,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
- English name
- Acetyltaxol, 2',7-bis-(RG)
- Molecular formula
- C51H55NO16
- Molecular weight
- 937.9795
Names & synonyms
NSC358826Taxol 7,2'-diacetateTAXOL,2'-DIACETATE,DTXSID60320392NSC-3588264,7beta,10beta-Tris(acetyloxy)-13alpha-{[(2R,3S)-2-(acetyloxy)-3-benzamido-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-4alpha-5,20-epoxytax-11-en-2alpha-yl benzoateBenzenepropanoic acid, 4,6,12b-tris(acetyloxy)-12-(benzoyloxy)- 2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy- 4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca [3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2a.alpha.,4.beta., 4a.beta.,6.beta.,9.alpha.(.alpha.R*,.beta.S*),11.alpha.,12a,12a.alpha.,12b.alpha.]]-2′,7-DiacetyltaxolAcetyltaxol, 2',7-bis-(RG)
Database identifiers
- CAS
81924-74-5- PubChem CID
- 338074
- DTXSID
DTXSID60320392
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 18
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 2,030
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Compound notes
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