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25368-01-8 molecular structure
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(9S)-3,4,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-15-ol

ChemBase ID: 304732
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
SMILES and InChIs

SMILES:
c1(c(c2c3c(c1)CCN([C@H]3Cc1c2c(c(cc1)OC)OC)C)OC)O
Canonical SMILES:
COc1ccc2c(c1OC)c1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3
InChI:
InChI=1S/C20H23NO4/c1-21-8-7-12-10-14(22)19(24-3)18-16(12)13(21)9-11-5-6-15(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1
InChIKey:
MMPSCNRRQGVBGG-ZDUSSCGKSA-N

Cite this record

CBID:304732 http://www.chembase.cn/molecule-304732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9S)-3,4,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-15-ol
IUPAC Traditional name
(9S)-3,4,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaen-15-ol
Synonyms
2-Hydroxy-1,10,11-trimethoxyaporphine
Litseglutine B
CAS Number
25368-01-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00991
Data Source Data ID Price
BioBioPha
BBP00991 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.80157  H Acceptors
H Donor LogD (pH = 5.5) 1.2582603 
LogD (pH = 7.4) 2.7243655  Log P 2.9248328 
Molar Refractivity 97.3968 cm3 Polarizability 38.556065 Å3
Polar Surface Area 51.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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