Chem
J-GLOBAL ID:200907016440371616   Nikkaji number:J697.842H

9-Oxo-5β,20-epoxytax-11-ene-1,2α,4,7β,10β,13α-hexol 2-benzoate 4-acetate 13-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(3,3-dimethylbutanoyl)amino]pentanoate]

9-オキソ-5β,20-エポキシタキサ-11-エン-1,2α,4,7β,10β,13α-ヘキサオール2-ベンゾアート4-アセタート13-[(2R,3S)-2-ヒドロキシ-4,4-ジメチル-3-[(3,3-ジメチルブタノイル)アミノ]ペンタノアート]
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: C42H59NO13
Molecular formula furigana: C42-H59-N-O13
Molecular weight: 785.928
InChI: InChI=1S/C42H59NO13/c1-21-24(54-36(51)30(48)32(38(6,7)8)43-27(46)19-37(3,4)5)18-42(52)34(55-35(50)23-15-13-12-14-16-23)31-40(11,33(49)29(47)28(21)39(42,9)10)25(45)17-26-41(31,20-53-26)56-22(2)44/h12-16,24-26,29-32,34,45,47-48,52H,17-20H2,1-11H3,(H,43,46)/t24-,25-,26+,29+,30+,31-,32+,34-,40+,41-,42+/m0/s1
InChI key: MSUVZFOJWKQQCH-KMRMXSRISA-N
SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=C([C@@H](O)C1=O)C2(C)C)C
Systematic name  (3):
  • 9-オキソ-5β,20-エポキシタキサ-11-エン-1,2α,4,7β,10β,13α-ヘキサオール2-ベンゾアート4-アセタート13-[(2R,3S)-2-ヒドロキシ-4,4-ジメチル-3-[(3,3-ジメチルブタノイル)アミノ]ペンタノアート]
  • (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(アセチルオキシ)-15-{[(2R,3S)-3-(3,3-ジメチルブタンアミド)-2-ヒドロキシ-4,4-ジメチルペンタノイル]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-(3,3-dimethylbutanamido)-2-hydroxy-4,4-dimethylpentanoyl]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 (1):
  • 9-Oxo-5β,20-epoxytax-11-ene-1,2α,4,7β,10β,13α-hexol 2-benzoate 4-acetate 13-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(3,3-dimethylbutanoyl)amino]pentanoate]
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