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164238349 molecular structure
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methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate

ChemBase ID: 182439
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
C12=C(N3[C@@H](CC2=O)c2c(CC3)cccc2)CC(C(C1=O)C(=O)OC)(C)C
Canonical SMILES:
COC(=O)C1C(=O)C2=C(CC1(C)C)N1[C@@H](CC2=O)c2ccccc2CC1
InChI:
InChI=1S/C21H23NO4/c1-21(2)11-15-17(19(24)18(21)20(25)26-3)16(23)10-14-13-7-5-4-6-12(13)8-9-22(14)15/h4-7,14,18H,8-11H2,1-3H3/t14-,18?/m0/s1
InChIKey:
KNBZHZUPWBHCEM-PIVQAISJSA-N

Cite this record

CBID:182439 http://www.chembase.cn/molecule-182439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate
IUPAC Traditional name
methyl (10S)-4,4-dimethyl-6,8-dioxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-5-carboxylate
PubChem SID
164238349
PubChem CID
16395449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16395449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.40814  H Acceptors
H Donor LogD (pH = 5.5) 3.1954207 
LogD (pH = 7.4) 3.2135093  Log P 2.984689 
Molar Refractivity 98.5564 cm3 Polarizability 37.49887 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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