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1-{5-hydroxy-8-[(3E)-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}propan-2-one
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ChemBase ID:
105077
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Molecular Formular:
C43H66O11
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Molecular Mass:
758.97754
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Monoisotopic Mass:
758.46051293
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SMILES and InChIs
SMILES:
CC1CCC2(CCCCO2)OC1C(C)CC(O)C1OC2CCC3(CCC(O3)/C=C/C(C)C3CC(=CC4(OC(CCC4O)CC(=O)C)O3)C)OC2C(O)C1=C
Canonical SMILES:
CC(=O)CC1CCC(C2(O1)C=C(C)CC(O2)C(/C=C/C1CCC2(O1)CCC1C(O2)C(O)C(=C)C(O1)C(CC(C1OC2(CCCCO2)CCC1C)C)O)C)O
InChI:
InChI=1S/C43H66O11/c1-25-21-35(52-43(24-25)36(46)12-11-32(51-43)23-29(5)44)26(2)9-10-31-14-18-42(50-31)19-15-34-40(54-42)37(47)30(6)39(49-34)33(45)22-28(4)38-27(3)13-17-41(53-38)16-7-8-20-48-41/h9-10,24,26-28,31-40,45-47H,6-8,11-23H2,1-5H3
InChIKey:
NJOGICJCSWVJKS-UHFFFAOYSA-N
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Cite this record
CBID:105077 http://www.chembase.cn/molecule-105077.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{5-hydroxy-8-[(3E)-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}propan-2-one
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1-(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)propan-2-one
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IUPAC Traditional name
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1-{5-hydroxy-8-[(3E)-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}propan-2-one
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1-(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)propan-2-one
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Synonyms
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1-Norokadaone
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1-NOROKADAONE
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.965041
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H Acceptors
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11
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H Donor
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3
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LogD (pH = 5.5)
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5.6868043
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LogD (pH = 7.4)
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5.6868033
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Log P
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5.6868043
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Molar Refractivity
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203.4148 cm3
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Polarizability
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80.92903 Å3
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Polar Surface Area
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142.37 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
Sigma Aldrich
MP Biomedicals -
02158381
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Purity > 98% Serine/Threonine Phosphatase Inhibitor. Possible okadaic acid negative control. |
Sigma Aldrich -
N5020
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Application May be useful as a negative control. Other Notes Okadaic acid analog with low protein phosphatase inhibition and little affinity for receptors. |
PATENTS
PATENTS
PubChem Patent
Google Patent