Okadaic Acid

Catalog Number

ACM78111178

Product Name

Okadaic Acid

Structure

CAS

78111-17-8

Category

Heterocyclic Organic Compound

Description

Okadaic acid is a protein phosphatase (PP) inhibitor derived from the marine.

Synonyms

35-Demethyldinophysistoxin 1

IUPAC Name

(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-Hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid

Molecular Weight

805

Molecular Formula

C44H68O13

Canonical SMILES

CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O

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

InChI Key

QNDVLZJODHBUFM-WFXQOWMNSA-N

Boiling Point

672.95 °C

Melting Point

164-166 °C

Density

1.0795 g/cm³

Solubility

Readily soluble in many organic solvents

Complexity

1520

Covalently-Bonded Unit Count

1

Defined Atom Stereocenter Count

17

Exact Mass

804.46599222

Heavy Atom Count

57

Isomeric SMILES

C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O

Monoisotopic Mass

804.46599222

Physical State

Powder

Refractive Index

n20/D 1.594 (lit.)

Storage Conditions

Solution: -20°C for 2 years

Topological Polar Surface Area

183 Ų

MSDS

COA

Spec Sheet