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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
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ChemBase ID:
224902
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Molecular Formular:
C24H27NO6
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Molecular Mass:
425.47428
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Monoisotopic Mass:
425.18383759
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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
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Cite this record
CBID:224902 http://www.chembase.cn/molecule-224902.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.094511
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.213716
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LogD (pH = 7.4)
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3.2137165
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Log P
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3.2137165
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Molar Refractivity
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114.7231 cm3
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Polarizability
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45.038216 Å3
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Polar Surface Area
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94.84 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent