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14028-97-8 molecular structure
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(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,15-diol

ChemBase ID: 304772
Molecular Formular: C19H21NO4
Molecular Mass: 327.37434
Monoisotopic Mass: 327.14705816
SMILES and InChIs

SMILES:
c1(c(c2c3c(c1)CCN([C@H]3Cc1c2c(c(cc1)OC)O)C)OC)O
Canonical SMILES:
COc1c(O)cc2c3c1c1c(C[C@@H]3N(CC2)C)ccc(c1O)OC
InChI:
InChI=1S/C19H21NO4/c1-20-7-6-11-9-13(21)19(24-3)17-15(11)12(20)8-10-4-5-14(23-2)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1
InChIKey:
MBKKEBKZSKSAPX-LBPRGKRZSA-N

Cite this record

CBID:304772 http://www.chembase.cn/molecule-304772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,15-diol
IUPAC Traditional name
(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,15-diol
Synonyms
2,11-Dihydroxy-1,10-dimethoxyaporphine
N-Methyllindcarpine
CAS Number
14028-97-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01045
Data Source Data ID Price
BioBioPha
BBP01045 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.326998  H Acceptors
H Donor LogD (pH = 5.5) 1.1065292 
LogD (pH = 7.4) 2.5725482  Log P 2.7789388 
Molar Refractivity 92.9145 cm3 Polarizability 36.639614 Å3
Polar Surface Area 62.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

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PATENTS

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