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Molecule
ID:103117
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₂₇H₄₈O
Molecular Mass
388.66942
Exact Mass
388.37051616
Charge
0
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
Canonic 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
Isomeric 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
Calculated Properties
JChem
Acid pKa
18.296396
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.5184684
LogD (pH = 7.4)
7.5184684
Log P
7.5184684
Molar Refractivity
119.7665
Polarizability
48.212616
Polar Surface Area
20.23
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC Traditional name
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IUPAC name
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CAS Number
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PubChem SID
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MDL Number
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PubChem CID
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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MP Biomedicals
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
MP Biomedicals
02150667
Sigma Aldrich
C2882
Academic Data
PubChem
91465
Names and Identifiers
Synonyms
5β-CHOLESTAN-3α-OL
Epicoprostanol
5β-Cholestan-3α-ol
IUPAC Traditional name
epi-coprostanol
IUPAC name
(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
(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0
2
,
7
.0
1
1
,
1
5
]heptadecan-5-ol
Registration numbers
CAS Number
516-92-7
PubChem SID
24892540
162090543
MDL Number
MFCD00064143
PubChem CID
91465
Molecule Details
MP Biomedicals
02150667
Crystalline
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Properties
Safety Information
Storage Condition
Room Temperature (15-30°C)
Source
MSDS Link
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Source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
Source
German water hazard class
3
Source
Product Information
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Source
≥95%
Source
Certificate of Analysis
Purity