Chem
J-GLOBAL ID：200907081997681789   Nikkaji number：J152.102K

Phalloin

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： C35H48N8O10S
Molecular formula furigana： C35-H48-N8-O10-S
Molecular weight： 772.880
InChI： InChI=1S/C35H48N8O10S/c1-15-27(46)38-22-11-20-19-8-6-7-9-21(19)41-33(20)54-14-24(34(52)43-13-18(45)10-25(43)31(50)37-15)40-32(51)26(17(3)44)42-28(47)16(2)36-30(49)23(39-29(22)48)12-35(4,5)53/h6-9,15-18,22-26,41,44-45,53H,10-14H2,1-5H3,(H,36,49)(H,37,50)(H,38,46)(H,39,48)(H,40,51)(H,42,47)/t15-,16-,17-,18-,22-,23-,24-,25-,26+/m0/s1
InChI key： VVAHMTWEOWYEHQ-KNFLFUGLSA-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)N1C[C@@H](O)C[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-c4Hyp-L-Ala-L-Trp2(1)-4-ヒドロキシ-L-Leu-)
  • (1S,14R,18S,20S,23S,28S,31S,34R)-18-ヒドロキシ-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,18S,20S,23S,28S,31S,34R)-18-hydroxy-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)：
  • Phalloin
  • ファロイン
  • Cyclo(L-Ala-D-Thr-L-Cys(1)-L-c4Hyp-L-Ala-L-Trp2(1)-4-hydroxy-L-Leu-)
CAS registry number： 28227-92-1
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