Home > Compound List > Compound details
2868-48-6 molecular structure
click picture or here to close

methyl (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

ChemBase ID: 133582
Molecular Formular: C25H42O4
Molecular Mass: 406.59858
Monoisotopic Mass: 406.30830982
SMILES and InChIs

SMILES:
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
Canonical SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@]1(C)CC[C@H](C2)O)O)C
InChI:
InChI=1S/C25H42O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17+,18-,19+,20+,21+,22+,24-,25-/m1/s1
InChIKey:
BWDRDVHYVJQWBO-QWXHOCAMSA-N

Cite this record

CBID:133582 http://www.chembase.cn/molecule-133582.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
IUPAC Traditional name
methyl (4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate
Synonyms
3α,6α-Dihydroxy-5β-cholan-24-oic acid methyl ester
Hyodeoxycholic acid methyl ester
CAS Number
2868-48-6
MDL Number
MFCD00059509
PubChem SID
24895506
162227859
PubChem CID
6451460

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H2517 external link Add to cart Please log in.
Data Source Data ID
PubChem 6451460 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.751588  H Acceptors
H Donor LogD (pH = 5.5) 3.8591995 
LogD (pH = 7.4) 3.8591995  Log P 3.8591995 
Molar Refractivity 114.0429 cm3 Polarizability 45.86178 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% 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