-
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
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
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.433317
|
H Acceptors
|
12
|
H Donor
|
5
|
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
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
O2257
|
Other Notes Analogue of okadaic acid (carboxyl group reduced to an alcohol). Protein phosphatase inhibitory activity is approx. 40% that of okadaic acid. |
PATENTS
PATENTS
PubChem Patent
Google Patent