Chem
J-GLOBAL ID：200907022656631000   Nikkaji number：J624.348G

10-Deacetyltaxol C

10-デアセチルタキソールC
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C44H55NO13
Molecular formula furigana： C44-H55-N-O13
Molecular weight： 805.918
InChI： InChI=1S/C44H55NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1
InChI key： OUZGCGZMZBOCBH-MNLIZOKASA-N
SMILES： CCCCCC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(=O)C)c1ccccc1
Systematic name  (3)：
  • (1S)-4-アセトキシ-2α-(ベンゾイルオキシ)-5β,20-エポキシ-1,7β,10β-トリヒドロキシ-13α-[[(2R,3S)-2-ヒドロキシ-3-フェニル-3-(ヘキサノイルアミノ)プロパノイル]オキシ]タキサ-11-エン-9-オン
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(アセチルオキシ)-15-{[(2R,3S)-3-ヘキサンアミド-2-ヒドロキシ-3-フェニルプロパノイル]オキシ}-1,9,12-トリヒドロキシ-10,14,17,17-テトラメチル-11-オキソ-6-オキサテトラシクロ[11.3.1.03,10.04,7]ヘプタデカ-13-エン-2-イル ベンゾアート
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-hexanamido-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Other name (3)：
  • 10-デアセチルタキソールC
  • 10-Deacetyltaxol C
  • (1S)-4-Acetoxy-2α-(benzoyloxy)-5β,20-epoxy-1,7β,10β-trihydroxy-13α-[[(2R,3S)-2-hydroxy-3-phenyl-3-(hexanoylamino)propanoyl]oxy]tax-11-en-9-one
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