Chem
J-GLOBAL ID：201907017059380866   Nikkaji number：J3.739.557I

Cystargamide B

シスタルガミドB
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： C49H59N7O13
Molecular formula furigana： C49-H59-N7-O13
Molecular weight： 954.047
InChI： InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)/t27-,35?,36?,37+,38?,41?,42-,43?/m1/s1
InChI key： DMHJDKJBUGFFAY-RMKDJRHMSA-N
SMILES： CCCCCCCC1OC1C(=O)NC1[C@@H](C)OC(=O)CNC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)C(CCC(=O)O)NC(=O)C(Cc2ccccc2)NC1=O)c1ccc(cc1)O
Systematic name  (2)：
  • 3-[(6R,9S,12S,15S,18S,19R)-15-ベンジル-18-(3-ヘプチルオキシラン-2-アミド)-9-[(5-ヒドロキシ-1H-インドール-3-イル)メチル]-6-(4-ヒドロキシフェニル)-19-メチル-2,5,8,11,14,17-ヘキサオキソ-1-オキサ-4,7,10,13,16-ペンタアザシクロノナデカン-12-イル]プロパン酸
  • 3-[(6R,9S,12S,15S,18S,19R)-15-benzyl-18-(3-heptyloxirane-2-amido)-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-12-yl]propanoic acid
Other name (2)：
  • シスタルガミドB
  • Cystargamide B
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