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313-05-3 molecular structure
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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

ChemBase ID: 125992
Molecular Formular: C25H44N2O
Molecular Mass: 388.62966
Monoisotopic Mass: 388.34536404
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

Cite this record

CBID:125992 http://www.chembase.cn/molecule-125992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
azacosterol
Synonyms
20,25-Azacholesterol
Azacosterol
CAS Number
313-05-3
PubChem SID
162220335
PubChem CID
10023199
CHEMBL
1615357
Chemspider ID
8198772
Wikipedia Title
Azacosterol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) -2.2481742 
LogD (pH = 7.4) -0.1357826  Log P 3.5855281 
Molar Refractivity 120.0925 cm3 Polarizability 47.327908 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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