Chem
J-GLOBAL ID:200907017466140163   Nikkaji number:J2.721.258A

Bacillistatin 1

バシリスタチン1
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: C57H96N6O18
Molecular formula furigana: C57-H96-N6-O18
Molecular weight: 1153.419
InChI: InChI=1S/C57H96N6O18/c1-22-31(16)43-49(67)61-37(25(4)5)52(70)76-35(20)47(65)59-41(29(12)13)56(74)80-45(33(18)24-3)51(69)63-39(27(8)9)54(72)78-36(21)48(66)60-42(30(14)15)57(75)81-44(32(17)23-2)50(68)62-38(26(6)7)53(71)77-34(19)46(64)58-40(28(10)11)55(73)79-43/h25-45H,22-24H2,1-21H3,(H,58,64)(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)/t31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45+/m0/s1
InChI key: NWXOLMBBOHPPQK-ACQPPXRZSA-N
SMILES: CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC1=O)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(C)C
Systematic name  (3):
  • (2R,5R,8S,11S,14R,17R,20S,23S,26R,29R,32S,35S)-2,14,26-トリス[(1S)-1-メチルプロピル]-5,11,17,23,29,35-ヘキサイソプロピル-8,20,32-トリメチル-1,7,13,19,25,31-ヘキサオキサ-4,10,16,22,28,34-ヘキサアザシクロヘキサトリアコンタン-3,6,9,12,15,18,21,24,27,30,33,36-ドデカオン
  • (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-トリス[(2S)-ブタン-2-イル]-12,24,36-トリメチル-3,9,15,21,27,33-ヘキサキス(プロパン-2-イル)-1,7,13,19,25,31-ヘキサオキサ-4,10,16,22,28,34-ヘキサアザシクロヘキサトリアコンタン-2,5,8,11,14,17,20,23,26,29,32,35-ドデカオン
  • (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18,30-tris[(2S)-butan-2-yl]-12,24,36-trimethyl-3,9,15,21,27,33-hexakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Other name (3):
  • (2R,5R,8S,11S,14R,17R,20S,23S,26R,29R,32S,35S)-2,14,26-Tris[(1S)-1-methylpropyl]-5,11,17,23,29,35-hexaisopropyl-8,20,32-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-3,6,9,12,15,18,21,24,27,30,33,36-dodecaone
  • バシリスタチン1
  • Bacillistatin 1
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