Brevetoxin B2

CAS Registry Number®

173691-95-7

CAS Name

Brevetoxin B2

Molecular Formula

C53H79NO17S

Molecular Mass

1034.26

Cite this Page

Brevetoxin B2.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=173691-95-7 (retrieved 2024-11-14) (CAS RN: 173691-95-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/t26-,28?,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1

InChIKey

InChIKey=JQZZSWFXESQFCL-GLFXPMNXSA-N

SMILES

C[C@]12[C@@](C[C@]3([C@](C)(O1)CC[C@]4([C@](O3)([C@H](C)C[C@]5([C@](O4)(C[C@@]6(C)[C@](O5)(C[C@]7([C@](O6)(C(C)=CC(=O)O7)[H])[H])[H])[H])[H])[H])[H])[H])(O[C@]8(C)[C@@](C2)(O[C@@]9([C@@](C=CC8)(O[C@@]%10([C@@](C9)(O[C@]%11(C)[C@@](C%10)(O[C@H](CC(CS(C[C@@H](C(O)=O)N)=O)CO)C[C@@H]%11O)[H])[H])[H])[H])[H])[H])[H]

Canonical SMILES

O=C1OC2CC3OC4CC(C)C5OC6CC7OC8(C)CC=CC9OC%10CC%11OC(CC(O)C%11(OC%10CC9OC8CC7(OC6(C)CCC5OC4CC3(OC2C(=C1)C)C)C)C)CC(CO)CS(=O)CC(N)C(=O)O

Other Names for this Substance

  • Brevetoxin B, 42-[[(2R)-2-amino-2-carboxyethyl]sulfinyl]-42-deoxo-41,43-dihydro-43-hydroxy-
  • 42-[[(2R)-2-Amino-2-carboxyethyl]sulfinyl]-42-deoxo-41,43-dihydro-43-hydroxybrevetoxin B
  • Brevetoxin B2

Deleted or Replaced CAS Registry Numbers

1138162-85-2

CAS INSIGHTSTM
Abstract Background of Blurry Golden Particles