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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol
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ChemBase ID:
173792
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Molecular Formular:
C19H26O3
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Molecular Mass:
302.40794
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Monoisotopic Mass:
302.18819469
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SMILES and InChIs
SMILES:
c1cc(cc2c1[C@@H]1[C@@H](CC2O)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COc1ccc2c(c1)C(O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI:
InChI=1S/C19H26O3/c1-19-8-7-13-12-4-3-11(22-2)9-15(12)17(20)10-14(13)16(19)5-6-18(19)21/h3-4,9,13-14,16-18,20-21H,5-8,10H2,1-2H3/t13-,14-,16+,17?,18+,19+/m1/s1
InChIKey:
SGKSNEXYMMIQKE-UTKXELFFSA-N
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Cite this record
CBID:173792 http://www.chembase.cn/molecule-173792.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol
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IUPAC Traditional name
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-8,14-diol
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Synonyms
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3-Methoxy-estra-1,3,5(10)-triene-6,17β-diol
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3-O-Methyl 6-Hydroxy 17β-Estradiol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polar Surface Area
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49.69 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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true
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Acid pKa
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14.403447
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.6605842
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LogD (pH = 7.4)
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2.6605842
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Log P
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2.6605842
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Molar Refractivity
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85.9025 cm3
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Polarizability
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33.910065 Å3
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Dichloromethane
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Show
data source
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Apperance
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White Solid
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent