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516-92-7 molecular structure
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(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

ChemBase ID: 103117
Molecular Formular: C27H48O
Molecular Mass: 388.66942
Monoisotopic Mass: 388.37051616
SMILES and InChIs

SMILES:
O[C@@H]1CC[C@]2([C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@H]23)[C@H](C)CCCC(C)C)C1)C
Canonical SMILES:
CC(CCC[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)O)C)C
InChI:
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey:
QYIXCDOBOSTCEI-KKFSNPNRSA-N

Cite this record

CBID:103117 http://www.chembase.cn/molecule-103117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol
(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-5-ol
IUPAC Traditional name
epi-coprostanol
Synonyms
5β-Cholestan-3α-ol
Epicoprostanol
5β-CHOLESTAN-3α-OL
CAS Number
516-92-7
MDL Number
MFCD00064143
PubChem SID
24892540
162090543
PubChem CID
91465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.296396  H Acceptors
H Donor LogD (pH = 5.5) 7.5184684 
LogD (pH = 7.4) 7.5184684  Log P 7.5184684 
Molar Refractivity 119.7665 cm3 Polarizability 48.212616 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
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
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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