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126640-98-0 molecular structure
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[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

ChemBase ID: 304658
Molecular Formular: C19H22N2O
Molecular Mass: 294.39078
Monoisotopic Mass: 294.17321333
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C([C@H](C2)/C(=C\C)/C3)CO
Canonical SMILES:
C/C=C\1/CN2[C@@H]3C([C@@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO
InChI:
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15?,17+,18+/m1/s1
InChIKey:
VXTDUGOBAOLMED-JTZQFXNDSA-N

Cite this record

CBID:304658 http://www.chembase.cn/molecule-304658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,12S,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol
IUPAC Traditional name
sarpagan-17-ol
Synonyms
Normacusine B
Tombozine
16-Epitombozine
16-Epinormacusine B
CAS Number
126640-98-0
604-99-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02899 BBP00899
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.354321  H Acceptors
H Donor LogD (pH = 5.5) 0.920238 
LogD (pH = 7.4) 2.1174107  Log P 2.2084475 
Molar Refractivity 89.3208 cm3 Polarizability 35.478855 Å3
Polar Surface Area 39.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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