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55610-01-0 molecular structure
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11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione

ChemBase ID: 306056
Molecular Formular: C18H11NO4
Molecular Mass: 305.28424
Monoisotopic Mass: 305.06880784
SMILES and InChIs

SMILES:
n1(c2c3c(c(=O)c1=O)cc1c(c3c3c(c2)cccc3)OCO1)C
Canonical SMILES:
Cn1c2cc3ccccc3c3c2c(c(=O)c1=O)cc1c3OCO1
InChI:
InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
InChIKey:
RZIGKFTVXWUUCX-UHFFFAOYSA-N

Cite this record

CBID:306056 http://www.chembase.cn/molecule-306056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
IUPAC Traditional name
11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
Synonyms
Cepharadione A
CAS Number
55610-01-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02766
Data Source Data ID Price
BioBioPha
BBP02766 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4177966  LogD (pH = 7.4) 2.4177966 
Log P 2.4177966  Molar Refractivity 82.2582 cm3
Polarizability 33.853413 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Apperance
Orange powder expand Show data source
Purity
97.5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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