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21800-49-7 molecular structure
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3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid

ChemBase ID: 179747
Molecular Formular: C24H28O5
Molecular Mass: 396.47612
Monoisotopic Mass: 396.193674
SMILES and InChIs

SMILES:
[C@@]1([C@H](C(=CC[C@H]1C(=C)C)C)COc1cc2oc(=O)ccc2cc1)(CCC(=O)O)C
Canonical SMILES:
OC(=O)CC[C@]1(C)[C@@H](COc2ccc3c(c2)oc(=O)cc3)C(=CC[C@H]1C(=C)C)C
InChI:
InChI=1S/C24H28O5/c1-15(2)19-9-5-16(3)20(24(19,4)12-11-22(25)26)14-28-18-8-6-17-7-10-23(27)29-21(17)13-18/h5-8,10,13,19-20H,1,9,11-12,14H2,2-4H3,(H,25,26)/t19-,20-,24-/m0/s1
InChIKey:
DRASTJFRZGDAQT-SKPFHBQLSA-N

Cite this record

CBID:179747 http://www.chembase.cn/molecule-179747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
IUPAC Traditional name
3-[(1S,2S,6S)-1,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(prop-1-en-2-yl)cyclohex-3-en-1-yl]propanoic acid
Synonyms
Karatavic acid
CAS Number
21800-49-7
PubChem SID
164235657
PubChem CID
10340705

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 10340705 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.459478  H Acceptors
H Donor LogD (pH = 5.5) 3.371357 
LogD (pH = 7.4) 1.6068788  Log P 4.448334 
Molar Refractivity 112.5222 cm3 Polarizability 43.2965 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Biological Source
Constit. of roots of Ferula karatavica expand Show data source
Application(s)
Antiarteriosclerotic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Paknikar, S.K. et al., Chem. Ind. (London), 1978, 431, (struct)
  • • Nishizawa, M. et al., Tet. Lett., 1984, 25, 437, (synth)
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PATENTS

PATENTS

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INTERNET

INTERNET

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