Azaspiracid 3

CAS Registry Number®

265996-93-8

CAS Name

Azaspiracid 3

Molecular Formula

C46H69NO12

Molecular Mass

828.04

Cite this Page

Azaspiracid 3.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=265996-93-8 (retrieved 2024-11-22) (CAS RN: 265996-93-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C46H69NO12/c1-26-19-35-40-37(24-44(57-40)30(5)18-27(2)25-47-44)55-43(22-26,54-35)23-29(4)39-28(3)13-15-45(51,58-39)41(50)36-21-34-33(52-36)20-31(6)46(56-34)17-16-42(59-46)14-9-11-32(53-42)10-7-8-12-38(48)49/h7,9-11,26-28,30-37,39-41,47,50-51H,4,8,12-25H2,1-3,5-6H3,(H,48,49)/b10-7+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37+,39-,40+,41-,42-,43-,44-,45+,46+/m0/s1

InChIKey

InChIKey=XGHMSEQYABFWLF-CXNMSKCESA-N

SMILES

C[C@H]1[C@@]2(O[C@@]3(CC2)O[C@H](/C=C/CCC(O)=O)C=CC3)O[C@]4([C@@](C1)(O[C@]([C@H](O)[C@]5(O)O[C@H](C(C[C@]67O[C@]8([C@@]([C@](O6)(C[C@H](C)C7)[H])(O[C@@]9(C8)[C@@H](C)C[C@@H](C)CN9)[H])[H])=C)[C@@H](C)CC5)(C4)[H])[H])[H]

Canonical SMILES

O=C(O)CCC=CC1OC2(OC3(OC4CC(OC4CC3C)C(O)C5(O)OC(C(=C)CC67OC(CC(C)C6)C8OC9(NCC(C)CC9C)CC8O7)C(C)CC5)CC2)CC=C1

Other Names for this Substance

  • 4-Pentenoic acid, 5-[(2S,2′R,2′′R,3aR,6R,6′′R,7aR)-2-[(S)-[(2R,5S,6S)-6-[1-[[(2S,3′S,3aR,5S,5′R,7S,9R,9aR)-hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-5-methyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3′,3a,4′,5′′,6,6′′,7,7a-decahydro-6-methyldispiro[5H-furo[3,2-b]pyran-5,2′(5′H)-furan-5′,2′′-[2H]pyran]-6′′-yl]-, (4E)-
  • (4E)-5-[(2S,2′R,2′′R,3aR,6R,6′′R,7aR)-2-[(S)-[(2R,5S,6S)-6-[1-[[(2S,3′S,3aR,5S,5′R,7S,9R,9aR)-hexahydro-3′,5′,7-trimethylspiro[5,9-epoxy-2H-furo[3,2-b]oxocin-2,2′-piperidin]-5(3H)-yl]methyl]ethenyl]tetrahydro-2-hydroxy-5-methyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3′,3a,4′,5′′,6,6′′,7,7a-decahydro-6-methyldispiro[5H-furo[3,2-b]pyran-5,2′(5′H)-furan-5′,2′′-[2H]pyran]-6′′-yl]-4-pentenoic acid
  • Azaspiracid 3
  • 22-Demethylazaspiracid
  • (-)-Azaspiracid 3

CAS INSIGHTSTM
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