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Substance Name: Verticillin B
RN: 52212-86-9
UNII: 7E33TE4BW9
InChIKey: YABFNIMWFFFBHC-LRESJZTJSA-N

Molecular Formula

  • C30-H28-N6-O7-S4

Molecular Weight

  • 712.8502
 
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Names and Synonyms

Name of Substance

  • Verticillin B

Synonyms

  • (10b,10'b(11H,11'H)-Bi-3,11a-epidithio-11ah-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole)-1,1',4,4'-tetrone, 2,2',3,3',5a,5'a,6,6'-octahydro-11,11'-dihydroxy-3-(hydroxymethyl)-2,2',3'-trimethyl-, (3S,3'S,5aR,5'ar,10bS,10'bs,11S,11'S,11aS,11'as)-
  • UNII-7E33TE4BW9
  • Verticillin B
  • Verticillin B [MI]

Registry Numbers

CAS Registry Number

  • 52212-86-9

FDA UNII

  • 7E33TE4BW9

System Generated Number

  • 0052212869

Structure Descriptors

InChI

1S/C30H28N6O7S4/c1-25-21(40)35-19-27(13-8-4-6-10-15(13)31-19,17(38)29(35,46-44-25)23(42)33(25)2)28-14-9-5-7-11-16(14)32-20(28)36-22(41)26(12-37)34(3)24(43)30(36,18(28)39)47-45-26/h4-11,17-20,31-32,37-39H,12H2,1-3H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1

InChIKey

YABFNIMWFFFBHC-LRESJZTJSA-N

Smiles

C[C@]12C(=O)N3[C@@H]4[C@@](c5ccccc5N4)([C@@H]([C@@]3(C(=O)N1C)SS2)O)[C@@]67c8ccccc8N[C@@H]6N9C(=O)[C@]1(N(C(=O)[C@]9([C@H]7O)SS1)C)CO