Chem
J-GLOBAL ID：200907073052543263   Nikkaji number：J152.125J

Prophalloin

プロファロイン
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： C35H48N8O9S
Molecular formula furigana： C35-H48-N8-O9-S
Molecular weight： 756.880
InChI： InChI=1S/C35H48N8O9S/c1-16-27(45)38-22-13-20-19-9-6-7-10-21(19)41-33(20)53-15-24(34(51)43-12-8-11-25(43)31(49)37-16)40-32(50)26(18(3)44)42-28(46)17(2)36-30(48)23(39-29(22)47)14-35(4,5)52/h6-7,9-10,16-18,22-26,41,44,52H,8,11-15H2,1-5H3,(H,36,48)(H,37,49)(H,38,45)(H,39,47)(H,40,50)(H,42,46)/t16-,17-,18-,22-,23-,24-,25-,26+/m0/s1
InChI key： VXROMVCOGJAUJL-XFTJPINXSA-N
SMILES： C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)(C)O)NC(=O)[C@@H]2Cc3c(SC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2)[nH]c1ccccc31
Systematic name  (3)：
  • シクロ(L-Ala-D-Thr-L-Cys(1)-L-Pro-L-Ala-L-Trp2(1)-4-ヒドロキシ-L-Leu-)
  • (1S,14R,20S,23S,28S,31S,34R)-28-(2-ヒドロキシ-2-メチルプロピル)-34-[(1S)-1-ヒドロキシエチル]-23,31-ジメチル-12-チア-10,16,22,25,27,30,33,36-オクタアザペンタシクロ[12.11.11.03,11.04,9.016,20]ヘキサトリアコンタ-3(11),4,6,8-テトラエン-15,21,24,26,29,32,35-ヘプタオン
  • (1S,14R,20S,23S,28S,31S,34R)-28-(2-hydroxy-2-methylpropyl)-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
Other name (3)：
  • プロファロイン
  • Prophalloin
  • Cyclo(L-Ala-D-Thr-L-Cys(1)-L-Pro-L-Ala-L-Trp2(1)-4-hydroxy-L-Leu-)
CAS registry number： 67739-84-8
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