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(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol
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ChemBase ID:
103117
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Molecular Formular:
C27H48O
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Molecular Mass:
388.66942
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Monoisotopic Mass:
388.37051616
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SMILES and InChIs
SMILES:
O[C@@H]1CC[C@]2([C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@H]23)[C@H](C)CCCC(C)C)C1)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
InChI:
InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey:
QYIXCDOBOSTCEI-KKFSNPNRSA-N
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Cite this record
CBID:103117 http://www.chembase.cn/molecule-103117.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol
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(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-5-ol
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IUPAC Traditional name
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Synonyms
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5β-Cholestan-3α-ol
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Epicoprostanol
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5β-CHOLESTAN-3α-OL
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CAS Number
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MDL 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
Acid pKa
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18.296396
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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7.5184684
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LogD (pH = 7.4)
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7.5184684
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Log P
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7.5184684
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Molar Refractivity
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119.7665 cm3
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Polarizability
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48.212616 Å3
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Polar Surface Area
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20.23 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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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent