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(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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ChemBase ID:
170169
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Molecular Formular:
C27H44O2
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Molecular Mass:
400.63706
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Monoisotopic Mass:
400.33413065
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SMILES and InChIs
SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@H](C2)O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCCC(C)C)C)C)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)CC2=CC(=O)CC[C@]12C)C)C
InChI:
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey:
IOIZWEJGGCZDOL-BXLWXSRCSA-N
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Cite this record
CBID:170169 http://www.chembase.cn/molecule-170169.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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IUPAC Traditional name
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(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
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Synonyms
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(7β)-7-Hydroxycholest-4-en-3-one
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4-7β-Hydroxycholestenone
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7β-Hydroxy-4-cholesten-3-one
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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
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polar Surface Area
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37.3 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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Acid pKa
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17.141195
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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6.37137
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LogD (pH = 7.4)
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6.3713703
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Log P
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6.3713703
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Molar Refractivity
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121.1576 cm3
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Polarizability
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48.014973 Å3
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Connor, W., et al.: J, Clin. Invest., 48, 1363 (1969)
- • Nestel, P., et al.: Metabolism, 24, 189 (1969)
- • Ellegard, L., et al.: Eur. J. Clin. Nutr., 45, 451 (1969)
- • Pedersen, A., et al.: J. Lipid Res., 41, 1901 (1969)
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PATENTS
PATENTS
PubChem Patent
Google Patent