Pectenotoxin 6

CAS Registry Number®

124843-18-1
No image available.

CAS Name

Pectenotoxin 6

Molecular Formula

C47H68O16

Molecular Mass

889.03

Cite this Page

Pectenotoxin 6.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=124843-18-1 (retrieved 2024-09-20) (CAS RN: 124843-18-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9+,25-20+/t26-,27+,28+,30-,31+,32-,33+,34+,35+,36-,37-,38+,39-,42+,43+,44-,45+,46-,47+/m0/s1

InChIKey

InChIKey=IJSPTHZVVHPQQN-GFWDZPHRSA-N

SMILES

C(O)(=O)[C@@]12O[C@]3([C@@]4(O[C@](C)(CC4)C[C@@H](C)/C=C(\C)/C=C/[C@@]5([C@@](C[C@](O5)([C@]6(O)[C@H](O)[C@H](C)CCO6)[H])(OC(=O)[C@H](C)[C@]7(O[C@@]8(O[C@]([C@H](O)[C@]9(C)O[C@]([C@](O3)(C1)[H])(C(=O)C9)[H])(CC8)[H])CCC7)[H])[H])[H])[H])CC2

Canonical SMILES

O=C(O)C12OC3(OC(C1)C4OC(C)(CC4=O)C(O)C5OC6(OC(CCC6)C(C(=O)OC7CC(OC7C=CC(=CC(C)CC8(OC3CC8)C)C)C9(O)OCCC(C)C9O)C)CC5)CC2

Other Names for this Substance

  • 7,11:11,14:16,19:20,25:22,25:26,29-Hexaepoxy-12H-furo[3,2-b]oxacyclotetratriacontin-22(13H)-carboxylic acid, 2,3,3a,5,6,7,8,9,10,14,15,16,17,18,19,20,21,23,24,26,27,28,29,30,31,35a-hexacosahydro-15-hydroxy-6,16,29,31,33-pentamethyl-5,18-dioxo-2-[(2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl]-, (2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-
  • Pectenotoxin 1, 18-carboxy-18-de(hydroxymethyl)-
  • (2S,3aR,6R,7S,11R,14S,15S,16R,19R,20R,22S,25S,26R,29R,31R,32E,34E,35aR)-2,3,3a,5,6,7,8,9,10,14,15,16,17,18,19,20,21,23,24,26,27,28,29,30,31,35a-Hexacosahydro-15-hydroxy-6,16,29,31,33-pentamethyl-5,18-dioxo-2-[(2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl]-7,11:11,14:16,19:20,25:22,25:26,29-hexaepoxy-12H-furo[3,2-b]oxacyclotetratriacontin-22(13H)-carboxylic acid
  • Pectenotoxin 6