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32832-01-2 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 2,4-dichlorobenzoate

ChemBase ID: 106150
Molecular Formular: C34H48Cl2O2
Molecular Mass: 559.64972
Monoisotopic Mass: 558.30313614
SMILES and InChIs

SMILES:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)c1ccc(Cl)cc1Cl
Canonical SMILES:
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)c1ccc(cc1Cl)Cl)C)C
InChI:
InChI=1S/C34H48Cl2O2/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(38-32(37)27-12-10-24(35)20-31(27)36)15-17-33(23,4)30(26)16-18-34(28,29)5/h9-10,12,20-22,25-26,28-30H,6-8,11,13-19H2,1-5H3
InChIKey:
NZZFKZMKJPWVDL-UHFFFAOYSA-N

Cite this record

CBID:106150 http://www.chembase.cn/molecule-106150.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 2,4-dichlorobenzoate
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 2,4-dichlorobenzoate
Synonyms
CHOLESTERYL 2,4-DICLOROBENZOATE
CAS Number
32832-01-2
PubChem SID
162092906
PubChem CID
4229689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02199551 external link Add to cart Please log in.
Data Source Data ID
PubChem 4229689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.816278  LogD (pH = 7.4) 10.816278 
Log P 10.816278  Molar Refractivity 160.0481 cm3
Polarizability 63.232124 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02199551 external link
Cholesteric Liquid Crystals, white solid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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