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1183-04-6 molecular structure
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2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl decanoate

ChemBase ID: 134216
Molecular Formular: C37H64O2
Molecular Mass: 540.90286
Monoisotopic Mass: 540.49063129
SMILES and InChIs

SMILES:
CCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Canonical SMILES:
CCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3
InChIKey:
LJGMGXXCKVFFIS-UHFFFAOYSA-N

Cite this record

CBID:134216 http://www.chembase.cn/molecule-134216.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[8.7.0.02,7.011,15]heptadec-7-en-5-yl decanoate
IUPAC Traditional name
cholesteryl decanoate
Synonyms
3β-Hydroxy-5-cholestene 3-decanoate
5-Cholesten-3β-ol 3-decanoate
Cholesteryl caprate
Cholesteryl n-decanoate
CAS Number
1183-04-6
EC Number
214-660-4
MDL Number
MFCD00021150
PubChem SID
162228493
24892706
PubChem CID
4225619

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C4633 external link Add to cart Please log in.
Data Source Data ID
PubChem 4225619 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 11.366531  LogD (pH = 7.4) 11.366531 
Log P 11.366531  Molar Refractivity 166.6019 cm3
Polarizability 66.54646 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

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
~95% (HPLC; detection at 205 nm) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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