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4382-56-3 molecular structure
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(1R,10S,12R,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate

ChemBase ID: 304500
Molecular Formular: C21H22N2O3
Molecular Mass: 350.41098
Monoisotopic Mass: 350.16304257
SMILES and InChIs

SMILES:
c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)[C@H]([C@@H]4C)C=O)[C@H]3OC(=O)C
Canonical SMILES:
O=C[C@@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@@H]1C2[C@@H](OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1
InChI:
InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1
InChIKey:
GDXJMOGWONJRHL-FXRWJBKJSA-N

Cite this record

CBID:304500 http://www.chembase.cn/molecule-304500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,10S,12R,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate
IUPAC Traditional name
perakine
Synonyms
Raucaffrine
Perakine
CAS Number
4382-56-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00704
Data Source Data ID Price
BioBioPha
BBP00704 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.072657  H Acceptors
H Donor LogD (pH = 5.5) 1.370641 
LogD (pH = 7.4) 1.9129179  Log P 1.9268343 
Molar Refractivity 96.9676 cm3 Polarizability 37.381386 Å3
Polar Surface Area 58.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Purity
98.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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