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(1S,2R,5S,10R,11S,14S,15S)-14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
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ChemBase ID:
125992
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Molecular Formular:
C25H44N2O
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Molecular Mass:
388.62966
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Monoisotopic Mass:
388.34536404
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SMILES and InChIs
SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N(C)CCCN(C)C)CC=C1[C@@]3(CC[C@@H](C1)O)C
Canonical SMILES:
CN(CCCN([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI:
InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKey:
FMTFZYKYVZBISL-HUVRVWIJSA-N
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Cite this record
CBID:125992 http://www.chembase.cn/molecule-125992.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10R,11S,14S,15S)-14-{[3-(dimethylamino)propyl](methyl)amino}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
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IUPAC Traditional name
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Synonyms
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20,25-Azacholesterol
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Azacosterol
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.20429
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-2.2481742
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LogD (pH = 7.4)
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-0.1357826
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Log P
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3.5855281
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Molar Refractivity
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120.0925 cm3
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Polarizability
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47.327908 Å3
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Polar Surface Area
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26.71 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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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent