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7144-08-3 molecular structure
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(2R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl chloroformate

ChemBase ID: 286906
Molecular Formular: C28H45ClO2
Molecular Mass: 449.1087
Monoisotopic Mass: 448.31080836
SMILES and InChIs

SMILES:
O=C(Cl)OC1CC[C@]2(C)C3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CCC4C3CC=C2C1
Canonical SMILES:
CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)Cl)C)C
InChI:
InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21?,22?,23-,24?,25?,27+,28-/m1/s1
InChIKey:
QNEPTKZEXBPDLF-AWEQCRHCSA-N

Cite this record

CBID:286906 http://www.chembase.cn/molecule-286906.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl chloroformate
IUPAC Traditional name
(2R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl chloroformate
Synonyms
Cholesteryl chloroformate
CAS Number
7144-08-3
MDL Number
MFCD00003633
PubChem SID
180672437
PubChem CID
54236888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD105536 Please log in.
Data Source Data ID
PubChem 54236888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.560741  LogD (pH = 7.4) 8.560741 
Log P 8.560741  Molar Refractivity 130.481 cm3
Polarizability 51.776188 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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