Taxoline

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Basic information

CAS: 213539-42-5
Standard SMILES: CCC(C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey: OKEKLOJNCOIPIT-ZCOVNTAASA-N
Molecular formula: C45H55NO14
Average molar mass: 833.9 g/mol
Monoisotopic mass: 833.36225543

Names & identifiers

Preferred name: Taxoline
IUPAC: [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbutanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Names & synonyms

Taxoline213539-42-5Benzenepropanoic acid, alpha-hydroxy-beta-((2-methyl-1-oxobutyl)amino)-, (2aR,4R,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaS)-RefChem:382830CHEMBL412193SCHEMBL30914322DTXSID30943916N-(3-{[4,10-Bis(acetyloxy)-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl)-2-methylbutanimidic acidN-[(1S,2R)-3-{[4,10beta-Bis(acetyloxy)-2alpha-(benzoyloxy)-1,7alpha-dihydroxy-9-oxo-4alpha,5beta-5,20-epoxytax-11-en-13alpha-yl]oxy}-2-hydroxy-3-oxo-1-phenylpropyl]-2-methylbutanimidic acid

Database identifiers

CAS: 213539-42-5
PubChem CID: 154164
DTXSID: DTXSID30943916
ChEMBL: CHEMBL412193

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 221 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 14
Rotatable bonds: 15
Heavy atoms: 60
Formal charge: 0
Complexity: 1,730

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Compound notes

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