Home > Compound List > Compound details
4057-84-5 molecular structure
click picture or here to close

(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid

ChemBase ID: 109274
Molecular Formular: C26H42O4
Molecular Mass: 418.60928
Monoisotopic Mass: 418.30830982
SMILES and InChIs

SMILES:
[C@H]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)OC(=O)C)C)CC[C@@]1([C@H](CC2)[C@@H](CCC(=O)O)C)C
Canonical SMILES:
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C
InChI:
InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey:
FCQRLHQHKFKTQE-HCTDMSSWSA-N

Cite this record

CBID:109274 http://www.chembase.cn/molecule-109274.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
IUPAC Traditional name
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
Synonyms
ACETYLLITHOCHOLIC ACID
CAS Number
4057-84-5
PubChem SID
162094762
PubChem CID
7203539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210428 external link Add to cart Please log in.
Data Source Data ID
PubChem 7203539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.791043  H Acceptors
H Donor LogD (pH = 5.5) 4.677362 
LogD (pH = 7.4) 2.9024222  Log P 5.463196 
Molar Refractivity 116.8328 cm3 Polarizability 46.975456 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210428 external link
MP Biomedicals Rare Chemical collection

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