[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
Grundinformationen
- CAS
135730-55-1- Standard-SMILES
C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(O)[C@@]4(C)CO[C@@]3(C)CC(=O)[C@H]4[C@H](OC(C)=O)[C@H]12- InChIKey
NLPSSNXRGVDJMP-NTOIUUNRSA-N- Summenformel
- C35H42O14
- Durchschnittliche Molmasse
- 686,7 g/mol
- Monoisotopische Masse
- 686,25745601
Namen und Bezeichner
- Bevorzugter Name
- [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
- IUPAC
- [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate
- Englischer Name
- taxinine M
- Summenformel
- C35H42O14
- Molmasse
- 686.7
Namen und Synonyme
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-2,8-dihydroxy-1,15-dimethyl-9-methylidene-13-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-5-yl]methyl benzoate1,4-Ethanobenzo(5,6)cycloocta(1,2-c)furan-13-one, 5,9,10,11-tetrakis(acetyloxy)-9a-((benzoyloxy)methyl)tetradecahydro-7,11a-dihydroxy-1,3a-dimethyl-6-methylene-, (1S-(1alpha,3abeta,4alpha,5alpha,5aalpha,7alpha,9beta,9abeta,10alpha,11beta,11abeta))-Taxanine MTAXININE M(P)(2β,5α,7β,9α,10β)-2,7,9,10-Tetraacetoxy-5,11-dihydroxy-14-oxo-12,17-epoxytax-4(20)-en-19-ylbenzoate1,4-Ethanobenzo[5,6]cycloocta[1,2-c]furan-13-one, 5,9,10,11-tetrakis(acetyloxy)-9a-[(benzoyloxy)methyl]tetradecahydro-7,11a-dihydroxy-1,3a-dimethyl-6-methylene-, (1S,3aR,4R,5R,5aR,7S,9S,9aR,10R,11S,11aR)-
Datenbank-Bezeichner
- CAS
135730-55-1- PubChem CID
- 131908
- DTXSID
DTXSID70929133
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 198 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 14
- Frei drehbare Bindungen
- 12
- Schwere Atome
- 49
- Formalladung
- 0
- Komplexität
- 1.420
Physikochemische Eigenschaften
- Siedepunkt
- 740.2 · 740.2±60.0 °C(Predicted)
- Dichte
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 11.62 · 11.62±0.70(Predicted)
Chemie und Industrie
Anwendungen
VerwendenTaxinine M is a Paclitaxel (P132500) related compound. It is used for taxane composition for improving paclitaxel oral bioavailability and application thereof.
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