Okadaic acid

CAS Registry Number®

78111-17-8

CAS Name

Okadaic acid

Molecular Formula

C44H68O13

Molecular Mass

805.00

Cite this Page

Okadaic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=78111-17-8 (retrieved 2024-11-22) (CAS RN: 78111-17-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    164-166 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1

InChIKey

InChIKey=QNDVLZJODHBUFM-WFXQOWMNSA-N

SMILES

O[C@H]1[C@@]2(O[C@]([C@@H](/C=C/[C@@H]3O[C@]4(CC3)O[C@@]5([C@@](CC4)(O[C@]([C@H](C[C@H](C)[C@]6(O[C@]7(CC[C@H]6C)CCCCO7)[H])O)(C(=C)[C@H]5O)[H])[H])[H])C)(CC(C)=C2)[H])O[C@H](C[C@@](C(O)=O)(C)O)CC1

Canonical SMILES

O=C(O)C(O)(C)CC1OC2(OC(CC(=C2)C)C(C=CC3OC4(OC5C(O)C(=C)C(OC5CC4)C(O)CC(C)C6OC7(OCCCC7)CCC6C)CC3)C)C(O)CC1

Other Names for this Substance

  • 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4′aR,5R,6′S,8′R,8′aS)-octahydro-8′-hydroxy-6′-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7′-methylenespiro[furan-2(3H),2′(3′H)-pyrano[3,2-b]pyran]-5-yl]-2-propen-1-yl]-, (αR,2S,5R,6R,8S)-
  • Acanthifolicin, 9,10-deepithio-9,10-didehydro-
  • 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, α,5-dihydroxy-α,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4′aR,5R,6′S,8′R,8′aS)-octahydro-8′-hydroxy-6′-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7′-methylenespiro[furan-2(3H),2′(3′H)-pyrano[3,2-b]pyran]-5-yl]-2-propenyl]-, (αR,2S,5R,6R,8S)-
  • Spiro[furan-2(3H),2′(3′H)-pyrano[3,2-b]pyran], acanthifolicin deriv.
  • 1,7-Dioxaspiro[5.5]undecane, acanthifolicin deriv.

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Deleted or Replaced CAS Registry Numbers

77238-08-5

CAS INSIGHTSTM
Targeted protein degrader structure, illustration