-
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
-
ChemBase ID:
306175
-
Molecular Formular:
C20H19NO4
-
Molecular Mass:
337.36916
-
Monoisotopic Mass:
337.13140809
-
SMILES and InChIs
SMILES:
N1(c2c3c(CC1)c(c(c(c3c1c(c2)cccc1)OC)OC)OC)C=O
Canonical SMILES:
O=CN1CCc2c3c1cc1ccccc1c3c(c(c2OC)OC)OC
InChI:
InChI=1S/C20H19NO4/c1-23-18-14-8-9-21(11-22)15-10-12-6-4-5-7-13(12)17(16(14)15)19(24-2)20(18)25-3/h4-7,10-11H,8-9H2,1-3H3
InChIKey:
MFDBXVVOEUJCDS-UHFFFAOYSA-N
-
Cite this record
CBID:306175 http://www.chembase.cn/molecule-306175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
|
|
|
IUPAC Traditional name
|
14,15,16-trimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-10-carbaldehyde
|
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
4
|
H Donor
|
0
|
LogD (pH = 5.5)
|
2.5721517
|
LogD (pH = 7.4)
|
2.5721517
|
Log P
|
2.5721517
|
Molar Refractivity
|
95.146 cm3
|
Polarizability
|
38.908863 Å3
|
Polar Surface Area
|
48.0 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent