-
(6S,12bS)-2,11-dihydroxy-3,10-dimethoxy-6-methyl-5,6,7,8,12b,13-hexahydro-6-azatetraphen-6-ium
-
ChemBase ID:
128909
-
Molecular Formular:
C20H24NO4+
-
Molecular Mass:
342.40886
-
Monoisotopic Mass:
342.17053325
-
SMILES and InChIs
SMILES:
O(c1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(O)c3)CC[N@+]1(C2)C)C
Canonical SMILES:
COc1cc2C[N@+]3(C)CCc4c([C@@H]3Cc2cc1O)cc(c(c4)OC)O
InChI:
InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1
InChIKey:
RBBVPNQTBKHOEQ-KKSFZXQISA-O
-
Cite this record
CBID:128909 http://www.chembase.cn/molecule-128909.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(6S,12bS)-2,11-dihydroxy-3,10-dimethoxy-6-methyl-5,6,7,8,12b,13-hexahydro-6-azatetraphen-6-ium
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Chemspider ID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
7.030916
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-0.4821284
|
LogD (pH = 7.4)
|
0.6928924
|
Log P
|
-1.30615
|
Molar Refractivity
|
108.3045 cm3
|
Polarizability
|
37.04325 Å3
|
Polar Surface Area
|
58.92 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent