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131204-29-0 molecular structure
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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

ChemBase ID: 105077
Molecular Formular: C43H66O11
Molecular Mass: 758.97754
Monoisotopic Mass: 758.46051293
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

Cite this record

CBID:105077 http://www.chembase.cn/molecule-105077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
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
IUPAC Traditional name
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
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
Synonyms
1-Norokadaone
1-NOROKADAONE
CAS Number
131204-29-0
MDL Number
MFCD00171480
PubChem SID
162092250
24897718
PubChem CID
5789458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5789458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.965041  H Acceptors 11 
H Donor LogD (pH = 5.5) 5.6868043 
LogD (pH = 7.4) 5.6868033  Log P 5.6868043 
Molar Refractivity 203.4148 cm3 Polarizability 80.92903 Å3
Polar Surface Area 142.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download 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
Purity
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158381 external link
Purity > 98%
Serine/Threonine Phosphatase Inhibitor. Possible okadaic acid negative control.
Sigma Aldrich - N5020 external link
Application
May be useful as a negative control.
Other Notes
Okadaic acid analog with low protein phosphatase inhibition and little affinity for receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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