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27246-11-3 molecular structure
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(15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

ChemBase ID: 131418
Molecular Formular: C27H46O
Molecular Mass: 386.65354
Monoisotopic Mass: 386.35486609
SMILES and InChIs

SMILES:
CC(C)CCCC(C)C1CCC2[C@@]1(CCC1C2CC=C2C1(CCC(C2)O)C)C
Canonical SMILES:
CC(CCCC(C1CCC2[C@]1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C)C
InChI:
InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-/m1/s1
InChIKey:
HVYWMOMLDIMFJA-AHBBBBKLSA-N

Cite this record

CBID:131418 http://www.chembase.cn/molecule-131418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
IUPAC Traditional name
(15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
Synonyms
1α,2α[N]-3H-Cholesterol
CAS Number
27246-11-3
MDL Number
MFCD00079085
PubChem SID
162225696
24893108
PubChem CID
16219173

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C8794 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219173 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 7.112889 
LogD (pH = 7.4) 7.112889  Log P 7.112889 
Molar Refractivity 120.6165 cm3 Polarizability 47.977962 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
14 °C expand Show data source
57 °F expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
R expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2910 expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
7 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36/37 expand Show data source
RID/ADR
UN 2910 7 expand Show data source
Storage Temperature
2-8°C expand Show data source
Extent of Labeling
40-60 Ci/mmol expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C8794 external link
包装
serum bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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