Pectenotoxin 2 seco acid

CAS Registry Number®

212502-87-9
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CAS Name

Pectenotoxin 2 seco acid

Molecular Formula

C47H72O15

Molecular Mass

877.07

Cite this Page

Pectenotoxin 2 seco acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=212502-87-9 (retrieved 2024-09-19) (CAS RN: 212502-87-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+/t27-,28+,29+,30+,32-,33+,34-,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1

InChIKey

InChIKey=DGIMWLBARADZNP-OKABZCHCSA-N

SMILES

C[C@@]12O[C@@](O[C@](C1)([C@]3(O[C@]([C@@H](O)[C@]4(O[C@]5(CC4)O[C@]([C@H](C(O)=O)C)(CCC5)[H])[H])(C)CC3=O)[H])[H])(CC2)[C@@]6(O[C@](C[C@H](/C=C(/C=C/[C@H]7O[C@@](C[C@H]7O)([C@]8(O)[C@H](O)[C@H](C)CCO8)[H])\C)C)(C)CC6)[H]

Canonical SMILES

O=C(O)C(C)C1OC2(OC(CC2)C(O)C3(OC(C(=O)C3)C4OC5(OC(C)(CC5)C4)C6OC(C)(CC6)CC(C=C(C=CC7OC(CC7O)C8(O)OCCC(C)C8O)C)C)C)CCC1

Other Names for this Substance

  • 1,6-Dioxaspiro[4.5]decane-7-acetic acid, 2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-2,4-dimethyl-6-[(2R,3R,5S)-tetrahydro-3-hydroxy-5-[(2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl]-2-furanyl]-3,5-hexadien-1-yl]tetrahydro-5-methyl-2-furanyl]-5-methyl-2,8-dioxabicyclo[3.2.1]oct-3-yl]tetrahydro-2-methyl-4-oxo-2-furanyl]hydroxymethyl]-α-methyl-, (αR,2S,5R,7S)-
  • 1,6-Dioxaspiro[4.5]decane-7-acetic acid, 2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-2,4-dimethyl-6-[(2R,3R,5S)-tetrahydro-3-hydroxy-5-[(2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl]-2-furanyl]-3,5-hexadienyl]tetrahydro-5-methyl-2-furanyl]-5-methyl-2,8-dioxabicyclo[3.2.1]oct-3-yl]tetrahydro-2-methyl-4-oxo-2-furanyl]hydroxymethyl]-α-methyl-, (αR,2S,5R,7S)-
  • (αR,2S,5R,7S)-2-[(S)-[(2R,5R)-5-[(1S,3R,5S)-1-[(2R,5R)-5-[(2R,3E,5E)-2,4-Dimethyl-6-[(2R,3R,5S)-tetrahydro-3-hydroxy-5-[(2S,3R,4R)-tetrahydro-2,3-dihydroxy-4-methyl-2H-pyran-2-yl]-2-furanyl]-3,5-hexadien-1-yl]tetrahydro-5-methyl-2-furanyl]-5-methyl-2,8-dioxabicyclo[3.2.1]oct-3-yl]tetrahydro-2-methyl-4-oxo-2-furanyl]hydroxymethyl]-α-methyl-1,6-dioxaspiro[4.5]decane-7-acetic acid
  • Pectenotoxin 2 seco acid
  • PTX-2 SA