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12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
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ChemBase ID:
195718
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Molecular Formular:
C27H22O3
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Molecular Mass:
394.46178
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Monoisotopic Mass:
394.15689456
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SMILES and InChIs
SMILES:
c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1cc2c(cc1)cccc2
Canonical SMILES:
Cc1c2occ(c2cc2c1oc(=O)c1c2CCCCC1)c1ccc2c(c1)cccc2
InChI:
InChI=1S/C27H22O3/c1-16-25-23(14-22-20-9-3-2-4-10-21(20)27(28)30-26(16)22)24(15-29-25)19-12-11-17-7-5-6-8-18(17)13-19/h5-8,11-15H,2-4,9-10H2,1H3
InChIKey:
OBHFIJRELPSBNT-UHFFFAOYSA-N
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Cite this record
CBID:195718 http://www.chembase.cn/molecule-195718.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
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IUPAC Traditional name
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12-methyl-16-(naphthalen-2-yl)-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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6.6575317
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LogD (pH = 7.4)
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6.6575317
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Log P
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6.6575317
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Molar Refractivity
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117.6572 cm3
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Polarizability
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48.957985 Å3
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Polar Surface Area
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39.44 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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false
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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