Azaspiracid

CAS Registry Number®

214899-21-5
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CAS Name

Azaspiracid

Molecular Formula

C47H71NO12

Molecular Mass

842.07

Cite this Page

Azaspiracid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=214899-21-5 (retrieved 2024-04-25) (CAS RN: 214899-21-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41+,42-,43-,44-,45-,46+,47+/m0/s1

InChIKey

InChIKey=BVZWTQCTAVYACS-KVGHCGRPSA-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)C[C@H]5C)(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)CC5C)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,3R,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-3,5-dimethyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3′,3′′,3a,4′,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,3R,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-3,5-dimethyl-2H-pyran-2-yl]hydroxymethyl]-2,3,3′,3′′,3a,4′,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
  • (-)-Azaspiracid
  • Azaspiracid 1

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