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1184-05-0 molecular structure
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2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadecanoate

ChemBase ID: 102369
Molecular Formular: C45H80O2
Molecular Mass: 653.1155
Monoisotopic Mass: 652.6158318
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3
InChIKey:
XHRPOTDGOASDJS-UHFFFAOYSA-N

Cite this record

CBID:102369 http://www.chembase.cn/molecule-102369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadecanoate
IUPAC Traditional name
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl octadecanoate
Synonyms
5-Cholesten-3β-yl octadecanoate
CHOLESTERYL STEARATE
CAS Number
1184-05-0
EC Number
252-637-0
PubChem SID
162088091
PubChem CID
5013207

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02101378 external link Add to cart Please log in.
Data Source Data ID
PubChem 5013207 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 14.92308  LogD (pH = 7.4) 14.92308 
Log P 14.92308  Molar Refractivity 203.4099 cm3
Polarizability 81.316315 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 23  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
≥99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02101378 external link
Crystalline
Purity: 99+%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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