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1908-11-8 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 dodecanoate

ChemBase ID: 131450
Molecular Formular: C39H68O2
Molecular Mass: 568.95602
Monoisotopic Mass: 568.52193142
SMILES and InChIs

SMILES:
CCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
Canonical SMILES:
CCCCCCCCCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C39H68O2/c1-7-8-9-10-11-12-13-14-15-19-37(40)41-32-24-26-38(5)31(28-32)20-21-33-35-23-22-34(30(4)18-16-17-29(2)3)39(35,6)27-25-36(33)38/h20,29-30,32-36H,7-19,21-28H2,1-6H3
InChIKey:
RMLFYKFCGMSLTB-UHFFFAOYSA-N

Cite this record

CBID:131450 http://www.chembase.cn/molecule-131450.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 dodecanoate
IUPAC Traditional name
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl dodecanoate
Synonyms
3β-Hydroxy-5-cholestene 3-dodecanoate
5-Cholesten-3β-ol 3-dodecanoate
Cholesteryl laurate
Cholesteryl dodecanoate
CAS Number
1908-11-8
EC Number
217-613-6
MDL Number
MFCD00021142
PubChem SID
162225728
24892239
PubChem CID
4377251

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4377251 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.255669  LogD (pH = 7.4) 12.255669 
Log P 12.255669  Molar Refractivity 175.8039 cm3
Polarizability 70.23868 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 17  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
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC; detection at 205 nm) expand Show data source
Suitability
suitable for HPLC marker expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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