Chem
J-GLOBAL ID：200907052481814561   Nikkaji number：J2.217.010D

(1S,2S,3S,4R,5S,15E,17E,19R,20S)-2,4,8,15-Tetramethyl-3,4-epoxy-7,22-dioxo-10-chloro-11,19-dimethoxy-23-oxa-8,21-diazatricyclo[18.3.1.19,13]pentacosane-9(25),10,12,15,17-pentaene-5,20-diol 5-[(2S)-2-[[3-[(1-methyl-4-amino-4-oxobutyl)dithio]propanoyl](methyl)amino]propanoate]

(1S,2S,3S,4R,5S,15E,17E,19R,20S)-2,4,8,15-テトラメチル-3,4-エポキシ-7,22-ジオキソ-10-クロロ-11,19-ジメトキシ-23-オキサ-8,21-ジアザトリシクロ[18.3.1.19,13]ペンタコサン-9(25),10,12,15,17-ペンタエン-5,20-ジオール5-[(2S)-2-[[3-[(1-メチル-4-アミノ-4-オキソブチル)ジチオ]プロパノイル](メチル)アミノ]プロパノアート]
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： C40H57ClN4O11S2
Molecular formula furigana： C40-H57-CL-N4-O11-S2
Molecular weight： 869.480
InChI： InChI=1S/C40H57ClN4O11S2/c1-22-11-10-12-30(53-9)40(51)21-29(54-38(50)43-40)24(3)36-39(5,56-36)31(20-34(48)45(7)27-18-26(17-22)19-28(52-8)35(27)41)55-37(49)25(4)44(6)33(47)15-16-57-58-23(2)13-14-32(42)46/h10-12,18-19,23-25,29-31,36,51H,13-17,20-21H2,1-9H3,(H2,42,46)(H,43,50)/b12-10-,22-11-/t23?,24-,25-,29-,30+,31-,36-,39+,40-/m0/s1
InChI key： RILOTCQNRZRBDI-IDCNNMJLSA-N
SMILES： CO[C@@H]1/C=C\C=C(\C)/Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCC(=O)N)[C@@]2(C)O[C@H]2[C@@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2
Systematic name  (3)：
  • (1S,2S,3S,4R,5S,15E,17E,19R,20S)-2,4,8,15-テトラメチル-3,4-エポキシ-7,22-ジオキソ-10-クロロ-11,19-ジメトキシ-23-オキサ-8,21-ジアザトリシクロ[18.3.1.19,13]ペンタコサン-9(25),10,12,15,17-ペンタエン-5,20-ジオール5-[(2S)-2-[[3-[(1-メチル-4-アミノ-4-オキソブチル)ジチオ]プロパノイル](メチル)アミノ]プロパノアート]
  • (1S,2S,3S,5R,6S,16Z,18Z,20R,21S)-11-クロロ-21-ヒドロキシ-12,20-ジメトキシ-2,5,9,16-テトラメチル-8,23-ジオキソ-4,24-ジオキサ-9,22-ジアザテトラシクロ[19.3.1.110,14.03,5]ヘキサコサ-10(26),11,13,16,18-ペンタエン-6-イル (2S)-2-{3-[(4-カルバモイルブタン-2-イル)ジスルファニル]-N-メチルプロパンアミド}プロパノアート
  • (1S,2S,3S,5R,6S,16Z,18Z,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{3-[(4-carbamoylbutan-2-yl)disulfanyl]-N-methylpropanamido}propanoate
Other name (1)：
  • (1S,2S,3S,4R,5S,15E,17E,19R,20S)-2,4,8,15-Tetramethyl-3,4-epoxy-7,22-dioxo-10-chloro-11,19-dimethoxy-23-oxa-8,21-diazatricyclo[18.3.1.19,13]pentacosane-9(25),10,12,15,17-pentaene-5,20-diol 5-[(2S)-2-[[3-[(1-methyl-4-amino-4-oxobutyl)dithio]propanoyl](methyl)amino]propanoate]
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