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4090-18-0 molecular structure
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(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one

ChemBase ID: 304130
Molecular Formular: C19H21NO4
Molecular Mass: 327.37434
Monoisotopic Mass: 327.14705816
SMILES and InChIs

SMILES:
c1(c(c2c(cc1)C[C@H]1C3=CC(=O)C(=C[C@@]23CCN1C)OC)O)OC
Canonical SMILES:
COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C
InChI:
InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1
InChIKey:
GVTRUVGBZQJVTF-ORAYPTAESA-N

Cite this record

CBID:304130 http://www.chembase.cn/molecule-304130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
IUPAC Traditional name
(1R,9S)-3-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10,13-pentaen-12-one
Synonyms
Sinoacutine
CAS Number
4090-18-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00213
Data Source Data ID Price
BioBioPha
BBP00213 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.732355  H Acceptors
H Donor LogD (pH = 5.5) -0.2675243 
LogD (pH = 7.4) 1.3279188  Log P 1.635104 
Molar Refractivity 93.7471 cm3 Polarizability 35.093735 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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