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2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(propan-2-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
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ChemBase ID:
111694
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Molecular Formular:
C30H52O
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Molecular Mass:
428.73328
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Monoisotopic Mass:
428.40181628
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SMILES and InChIs
SMILES:
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)C
Canonical SMILES:
CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(C)C)C)C
InChI:
InChI=1S/C30H52O/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(31-21(3)4)15-17-29(23,6)28(25)16-18-30(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3
InChIKey:
CZSGREWSSMQULY-UHFFFAOYSA-N
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Cite this record
CBID:111694 http://www.chembase.cn/molecule-111694.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,15-dimethyl-14-(6-methylheptan-2-yl)-5-(propan-2-yloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
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IUPAC Traditional name
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5-isopropoxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
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Synonyms
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CHOLESTERYL ISOPROPYL ETHER
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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8.529399
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LogD (pH = 7.4)
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8.529399
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Log P
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8.529399
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Molar Refractivity
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134.5351 cm3
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Polarizability
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53.592842 Å3
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Polar Surface Area
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9.23 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent