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(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
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ChemBase ID:
171267
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Molecular Formular:
C20H28O3
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Molecular Mass:
316.43452
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Monoisotopic Mass:
316.20384476
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SMILES and InChIs
SMILES:
C1(=C(C(CCC1(C)C)O)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C
Canonical SMILES:
C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)C(O)CCC1(C)C
InChI:
InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7-,15-13+
InChIKey:
KGUMXGDKXYTTEY-NAXRMXIQSA-N
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Cite this record
CBID:171267 http://www.chembase.cn/molecule-171267.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2E,4E,6Z,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
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IUPAC Traditional name
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4-hydroxy-9-cis-retinoic acid
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Synonyms
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rac 4-Hydroxy-9-cis-retinoic Acid
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CAS 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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.996648
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.162085
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LogD (pH = 7.4)
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1.4098185
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Log P
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3.7835567
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Molar Refractivity
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99.3063 cm3
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Polarizability
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36.76783 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Omiecinski, C., et al.: Cancer Res., 50, 4315 (1990)
- • Chapman, D., et al.: Biochem. Pharmacol., 48, 1807 (1990)
- • White, J., et al.: J. Biol. Chem., 271, 29922 (1990)
- • Chen, H., et al.: Drug Metab. Dispos., 28, 1051 (1990)
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PATENTS
PATENTS
PubChem Patent
Google Patent