CAS 157606-35-4|ANTHRYLMETHYL OKADAATE|anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxo...

General Information

Structure

Molecular Formula

C₅₉H₇₈O₁₃

Molecular Mass

995.24282

Exact Mass

994.54424256

Charge

InChI

InChI=1S/C59H78O13/c1-35-29-49(70-59(32-35)50(61)20-19-43(69-59)33-56(6,64)55(63)65-34-46-44-15-9-7-13-40(44)31-41-14-8-10-16-45(41)46)36(2)17-18-42-22-26-58(68-42)27-23-48-54(72-58)51(62)39(5)53(67-48)47(60)30-38(4)52-37(3)21-25-57(71-52)24-11-12-28-66-57/h7-10,13-18,31-32,36-38,42-43,47-54,60-62,64H,5,11-12,19-30,33-34H2,1-4,6H3

InChIKey

CYUMRMFBSVYOTM-UHFFFAOYSA-N

Canonic Smiles

CC1=CC2(OC(C1)C(/C=C/C1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(CCCCO3)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)OCc1c2ccccc2cc2c1cccc2)(O)C

Isomeric Smiles

CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(C)(O)C(=O)OCc4c5ccccc5cc5c4cccc5)O3)C)OC2C(O)C1=C

Calculated Properties

JChem

Acid pKa

12.374292

H Acceptors

H Donor

LogD (pH = 5.5)

8.984067

LogD (pH = 7.4)

8.984062

Log P

8.984067

Molar Refractivity

273.0627

Polarizability

110.46366

Polar Surface Area

171.83

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

ANTHRYLMETHYL OKADAATEOkadaic acid, anthryl methyl ester

IUPAC Traditional name

anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate

IUPAC name

anthracen-9-ylmethyl 2-hydroxy-3-(5-hydroxy-8-{4-[8'-hydroxy-6'-(1-hydroxy-3-{3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl}-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl)-2-methylpropanoate

Names and Identifiers

Registration numbers

CAS Number

157606-35-4

PubChem CID

6116250

PubChem SID

162092087

Registration numbers

Properties

Safety Information

MSDS Link