Home > Compound List > Compound details
90341-45-0 molecular structure
click picture or here to close

(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl acetate

ChemBase ID: 304701
Molecular Formular: C20H25NO6
Molecular Mass: 375.4156
Monoisotopic Mass: 375.16818753
SMILES and InChIs

SMILES:
C\1(=C/C)/C(=O)O[C@H]2[C@H]3C(=CCN3CC2)COC(=O)[C@@](C(=C)C1)(OC(=O)C)C
Canonical SMILES:
C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3
InChI:
InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
InChIKey:
CTCKXBIRQMSUIU-BYVYPXNKSA-N

Cite this record

CBID:304701 http://www.chembase.cn/molecule-304701.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl acetate
IUPAC Traditional name
(1R,4Z,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl acetate
Synonyms
12-Acetylseneciphylline
Seneciphyllinine
CAS Number
90341-45-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00954
Data Source Data ID Price
BioBioPha
BBP00954 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.17518142  LogD (pH = 7.4) 1.6265568 
Log P 1.8152959  Molar Refractivity 98.2586 cm3
Polarizability 38.524887 Å3 Polar Surface Area 82.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Purity
60.0 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle