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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-trien-14-ol
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ChemBase ID:
153525
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Molecular Formular:
C19H26O2
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Molecular Mass:
286.40854
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Monoisotopic Mass:
286.19328007
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SMILES and InChIs
SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC
Canonical SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
InChI:
InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey:
ULAADVBNYHGIBP-GFEQUFNTSA-N
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Cite this record
CBID:153525 http://www.chembase.cn/molecule-153525.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-trien-14-ol
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
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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-trien-14-ol
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(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ol
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Synonyms
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Estradiol-3-methyl-ether
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1,3,5(10)-Estratriene-3,17β-diol 3-methyl ether
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17β-Hydroxy-3-methoxy-1,3,5(10)-estratriene
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β-Estradiol 3-methyl ether
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CAS Number
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EC 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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19.377693
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.8913953
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LogD (pH = 7.4)
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3.8913953
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Log P
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3.8913953
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Molar Refractivity
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84.387 cm3
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Polarizability
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33.226345 Å3
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Polar Surface Area
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29.46 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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PATENTS
PATENTS
PubChem Patent
Google Patent