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(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
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ChemBase ID:
797599
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Molecular Formular:
C18H22O2
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Molecular Mass:
270.36608
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Monoisotopic Mass:
270.16197994
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SMILES and InChIs
SMILES:
C[C@@]12C(=O)CC[C@H]1[C@@H]1CCC3=CC(=O)CCC3=C1CC2
Canonical SMILES:
O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C
InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
InChIKey:
BHTWZQKERRCPRZ-RYRKJORJSA-N
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Cite this record
CBID:797599 http://www.chembase.cn/molecule-797599.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
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IUPAC Traditional name
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(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
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Synonyms
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Estra-4,9-diene-3,17-dione
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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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19.007645
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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3.1796665
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LogD (pH = 7.4)
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3.1796665
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Log P
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3.1796665
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Molar Refractivity
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79.7158 cm3
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Polarizability
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30.629208 Å3
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Polar Surface Area
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34.14 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent