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164280812 molecular structure
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methyl 3-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoate

ChemBase ID: 224902
Molecular Formular: C24H27NO6
Molecular Mass: 425.47428
Monoisotopic Mass: 425.18383759
SMILES and InChIs

SMILES:
c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)OC)C)cc1c(oc3c1CCCC3)c2C
Canonical SMILES:
COC(=O)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
InChI:
InChI=1S/C24H27NO6/c1-13-15(8-9-20(26)25-11-10-21(27)29-3)24(28)31-22-14(2)23-18(12-17(13)22)16-6-4-5-7-19(16)30-23/h12H,4-11H2,1-3H3,(H,25,26)
InChIKey:
NCVXVYXWYVFWFP-UHFFFAOYSA-N

Cite this record

CBID:224902 http://www.chembase.cn/molecule-224902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoate
IUPAC Traditional name
methyl 3-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)propanoate
PubChem SID
164280812
PubChem CID
52905442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.094511  H Acceptors
H Donor LogD (pH = 5.5) 3.213716 
LogD (pH = 7.4) 3.2137165  Log P 3.2137165 
Molar Refractivity 114.7231 cm3 Polarizability 45.038216 Å3
Polar Surface Area 94.84 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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