Chem
J-GLOBAL ID：200907046350218580   Nikkaji number：J674.660H

Patellamide B

パテラミド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： C38H48N8O6S2
Molecular formula furigana： C38-H48-N8-O6-S2
Molecular weight： 776.970
InChI： InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/t19?,20-,21-,22-,24+,25-,28+,29+,30+/m1/s1
InChI key： FDAPKNJHIHKHDM-FGHJXDJZSA-N
SMILES： CCC(C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C
Systematic name  (3)：
  • (3S,10R,13S,14R,17S,24R,27S,28R)-3-イソブチル-10-ベンジル-14,24,28-トリメチル-17-(sec-ブチル)-6,9:13,16:20,23:27,2-テトラエピニトリロ-1,15-ジオキサ-8,22-ジチア-4,11,18,25-テトラアザシクロオクタコサ-6,20-ジエン-5,12,19,26-テトラオン
  • (4S,7R,8S,11R,18S,21R,22S,25R)-11-ベンジル-4-(ブタン-2-イル)-7,21,25-トリメチル-18-(2-メチルプロピル)-6,20-ジオキサ-13,27-ジチア-3,10,17,24,29,30,31,32-オクタアザペンタシクロ[24.2.1.15,8.112,15.119,22]ドトリアコンタ-1(28),5(32),12(31),14,19(30),26(29)-ヘキサエン-2,9,16,23-テトラオン
  • (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4-(butan-2-yl)-7,21,25-trimethyl-18-(2-methylpropyl)-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octaazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
Other name (3)：
  • パテラミドB
  • Patellamide B
  • (3S,10R,13S,14R,17S,24R,27S,28R)-3-Isobutyl-10-benzyl-14,24,28-trimethyl-17-(sec-butyl)-6,9:13,16:20,23:27,2-tetraepinitrilo-1,15-dioxa-8,22-dithia-4,11,18,25-tetraazacyclooctacosa-6,20-diene-5,12,19,26-tetrone
CAS registry number： 81098-23-9
KEGG COMPOUND： C15736
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