Chem
J-GLOBAL ID：201007030534366334   Nikkaji number：J2.795.847H

Cyanopeptolin S

シアノペプトリンS
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： C40H63N9O14S
Molecular formula furigana： C40-H63-N9-O14-S
Molecular weight： 926.050
InChI： InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)
InChI key： LQLBUPVHKUILGJ-UHFFFAOYSA-N
SMILES： CCC(C)C1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(O)COS(=O)(=O)O)C(C)OC1=O)C2=O
Systematic name  (3)：
  • 17-ベンジル-14,20-ジ-sec-ブチル-6-(3-グアニジノプロピル)-12-ヒドロキシ-2,16-ジメチル-3-[2-ヒドロキシ-3-(スルホオキシ)プロパノイルアミノ]-9,13-メタノ-1-オキサ-5,8,13,16,19-ペンタアザシクロヘニコサン-4,7,15,18,21,22-ヘキサオン
  • (2-{[5-ベンジル-2,8-ビス(ブタン-2-イル)-15-(3-カルバムイミドアミドプロピル)-21-ヒドロキシ-4,11-ジメチル-3,6,9,13,16,22-ヘキサオキソ-10-オキサ-1,4,7,14,17-ペンタアザビシクロ[16.3.1]ドコサン-12-イル]カルバモイル}-2-ヒドロキシエトキシ)スルホン酸
  • (2-{[5-benzyl-2,8-bis(butan-2-yl)-15-(3-carbamimidamidopropyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy)sulfonic acid
Other name (3)：
  • 17-Benzyl-14,20-di-sec-butyl-6-(3-guanidinopropyl)-12-hydroxy-2,16-dimethyl-3-[2-hydroxy-3-(sulfooxy)propanoylamino]-9,13-methano-1-oxa-5,8,13,16,19-pentaazacyclohenicosane-4,7,15,18,21,22-hexaone
  • Cyanopeptolin S
  • シアノペプトリンS
KEGG COMPOUND： C15743
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