Home > Compound List > Compound details
911-40-0 molecular structure
click picture or here to close

(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

ChemBase ID: 797514
Molecular Formular: C24H38O5
Molecular Mass: 406.55552
Monoisotopic Mass: 406.27192432
SMILES and InChIs

SMILES:
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@@H]([C@]12C)O)O
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI:
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey:
RHCPKKNRWFXMAT-RRWYKFPJSA-N

Cite this record

CBID:797514 http://www.chembase.cn/molecule-797514.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid
IUPAC Traditional name
7-ketodeoxycholic acid
Synonyms
7-Keto-3alpha,12alpha-dihydroxycholanic acid
CAS Number
911-40-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4379554  H Acceptors
H Donor LogD (pH = 5.5) 1.7713295 
LogD (pH = 7.4) 0.00954584  Log P 2.8680086 
Molar Refractivity 109.8641 cm3 Polarizability 43.86015 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle