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38710-26-8 molecular structure
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(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-14-ium-14-olate

ChemBase ID: 304552
Molecular Formular: C18H23NO6
Molecular Mass: 349.37832
Monoisotopic Mass: 349.15253746
SMILES and InChIs

SMILES:
C\1(=C/C)/C(=O)O[C@H]2[C@H]3C(=CC[N+]3(CC2)[O-])COC(=O)[C@@](C(=C)C1)(O)C
Canonical SMILES:
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]
InChI:
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1
InChIKey:
COHUFMBRBUPZPA-TUSLHEEYSA-N

Cite this record

CBID:304552 http://www.chembase.cn/molecule-304552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-14-ium-14-olate
IUPAC Traditional name
(1R,4Z,7R,17R)-4-ethylidene-7-hydroxy-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-14-ium-14-olate
Synonyms
Seneciphylline N-oxide
CAS Number
38710-26-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00779
Data Source Data ID Price
BioBioPha
BBP00779 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.037768  H Acceptors
H Donor LogD (pH = 5.5) 0.24963534 
LogD (pH = 7.4) 0.24978334  Log P 0.24979535 
Molar Refractivity 91.152 cm3 Polarizability 34.864296 Å3
Polar Surface Area 95.89 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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