Chem
J-GLOBAL ID:200907027663325650   Nikkaji number:J1.268.772I

(R)-4-[(2-Pyridylcarbonyl)amino]-5-oxo-5-[[(1S,2R)-1-phenyl-2-(3-methylbutyryloxy)-3-oxo-3-[[1-hydroxy-2α-(benzoyloxy)-4,10β-diacetoxy-7β-(3-methylbutyryloxy)-9-oxo-5β,20-epoxytaxa-11-ene-13α-yl]oxy]propyl]amino]pentanoic acid

(R)-4-[(2-ピリジルカルボニル)アミノ]-5-オキソ-5-[[(1S,2R)-1-フェニル-2-(3-メチルブチリルオキシ)-3-オキソ-3-[[1-ヒドロキシ-2α-(ベンゾイルオキシ)-4,10β-ジアセトキシ-7β-(3-メチルブチリルオキシ)-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イル]オキシ]プロピル]アミノ]ペンタン酸
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: C61H73N3O19
Molecular formula furigana: C61-H73-N3-O19
Molecular weight: 1152.257
InChI: InChI=1S/C61H73N3O19/c1-32(2)27-45(69)80-42-29-43-60(31-77-43,83-36(7)66)51-53(82-56(74)38-21-15-12-16-22-38)61(76)30-41(34(5)47(58(61,8)9)49(78-35(6)65)52(71)59(42,51)10)79-57(75)50(81-46(70)28-33(3)4)48(37-19-13-11-14-20-37)64-55(73)40(24-25-44(67)68)63-54(72)39-23-17-18-26-62-39/h11-23,26,32-33,40-43,48-51,53,76H,24-25,27-31H2,1-10H3,(H,63,72)(H,64,73)(H,67,68)/t40-,41+,42+,43-,48+,49-,50-,51+,53+,59-,60+,61-/m1/s1
InChI key: SXRSFQRXBMTERJ-AFRUNBGCSA-N
SMILES: CC(C)CC(=O)O[C@H]([C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccccn1)c1ccccc1)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](OC(=O)CC(C)C)[C@@]3(C)C(=O)[C@H](OC(=O)C)C(=C1C)C2(C)C)OC(=O)C
Systematic name  (3):
  • (R)-4-[(2-ピリジルカルボニル)アミノ]-5-オキソ-5-[[(1S,2R)-1-フェニル-2-(3-メチルブチリルオキシ)-3-オキソ-3-[[1-ヒドロキシ-2α-(ベンゾイルオキシ)-4,10β-ジアセトキシ-7β-(3-メチルブチリルオキシ)-9-オキソ-5β,20-エポキシタキサ-11-エン-13α-イル]オキシ]プロピル]アミノ]ペンタン酸
  • (4R)-4-{[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-ビス(アセチルオキシ)-2-(ベンゾイルオキシ)-1-ヒドロキシ-10,14,17,17-テトラメチル-9-[(3-メチルブタノイル)オキシ]-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-15-イル]オキシ}-2-[(3-メチルブタノイル)オキシ]-3-オキソ-1-フェニルプロピル]カルバモイル}-4-[(ピリジン-2-イル)ホルムアミド]ブタン酸
  • (4R)-4-{[(1S,2R)-3-{[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-2-(benzoyloxy)-1-hydroxy-10,14,17,17-tetramethyl-9-[(3-methylbutanoyl)oxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy}-2-[(3-methylbutanoyl)oxy]-3-oxo-1-phenylpropyl]carbamoyl}-4-[(pyridin-2-yl)formamido]butanoic acid
Other name (1):
  • (R)-4-[(2-Pyridylcarbonyl)amino]-5-oxo-5-[[(1S,2R)-1-phenyl-2-(3-methylbutyryloxy)-3-oxo-3-[[1-hydroxy-2α-(benzoyloxy)-4,10β-diacetoxy-7β-(3-methylbutyryloxy)-9-oxo-5β,20-epoxytaxa-11-ene-13α-yl]oxy]propyl]amino]pentanoic acid
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