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131959-12-1 molecular structure
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3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{9-methyl-1-oxaspiro[5.5]undecan-8-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-1,4,7-trioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropane-1,2-diol

ChemBase ID: 131422
Molecular Formular: C44H70O12
Molecular Mass: 791.0194
Monoisotopic Mass: 790.48672768
SMILES and InChIs

SMILES:
CC1CCC2(CCCCO2)CC1C(C)CC(C1C(=C)C(C2C(O1)CCC1(O2)CCC(O1)/C=C/C(C)C1CC(=CC2(O1)C(OCC(O2)CC(C)(CO)O)O)C)O)O
Canonical SMILES:
OCC(CC1COC(C2(O1)C=C(C)CC(O2)C(/C=C/C1CCC2(O1)CCC1C(O2)C(O)C(=C)C(O1)C(CC(C1CC2(CCCCO2)CCC1C)C)O)C)O)(O)C
InChI:
InChI=1S/C44H70O12/c1-26-19-36(55-44(21-26)40(48)50-24-32(54-44)22-41(6,49)25-45)28(3)9-10-31-12-16-43(53-31)17-13-35-39(56-43)37(47)30(5)38(52-35)34(46)20-29(4)33-23-42(15-11-27(33)2)14-7-8-18-51-42/h9-10,21,27-29,31-40,45-49H,5,7-8,11-20,22-25H2,1-4,6H3/b10-9+
InChIKey:
UYJJHCRMSRYIAM-MDZDMXLPSA-N

Cite this record

CBID:131422 http://www.chembase.cn/molecule-131422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{9-methyl-1-oxaspiro[5.5]undecan-8-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-1,4,7-trioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropane-1,2-diol
IUPAC Traditional name
3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{9-methyl-1-oxaspiro[5.5]undecan-8-yl}butyl)-7'-methylidene-hexahydrospiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,4,7-trioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropane-1,2-diol
Synonyms
Okadaol
CAS Number
131959-12-1
MDL Number
MFCD00214215
PubChem SID
162225700
24897959
PubChem CID
6161510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
O2257 external link Add to cart Please log in.
Data Source Data ID
PubChem 6161510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.433317  H Acceptors 12 
H Donor LogD (pH = 5.5) 4.7575397 
LogD (pH = 7.4) 4.757143  Log P 4.757545 
Molar Refractivity 210.4521 cm3 Polarizability 83.95349 Å3
Polar Surface Area 165.76 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - O2257 external link
Other Notes
Analogue of okadaic acid (carboxyl group reduced to an alcohol). Protein phosphatase inhibitory activity is approx. 40% that of okadaic acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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