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(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione
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ChemBase ID:
130633
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Molecular Formular:
C18H20O3
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Molecular Mass:
284.3496
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Monoisotopic Mass:
284.1412445
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SMILES and InChIs
SMILES:
C[C@]12CC[C@@H]3c4ccc(cc4C(=O)C[C@H]3[C@@H]1CCC2=O)O
Canonical SMILES:
Oc1ccc2c(c1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C18H20O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15,19H,4-7,9H2,1H3/t12-,13-,15+,18+/m1/s1
InChIKey:
JOVYPIGRPWIXHQ-ONUSSAAZSA-N
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Cite this record
CBID:130633 http://www.chembase.cn/molecule-130633.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione
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IUPAC Traditional name
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(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione
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Synonyms
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6-Ketoestrone
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3-Hydroxyestra-1,3,5(10)-triene-6,17-dione
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6-Ketoestrone
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6-Oxoestrone
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6-Keto Estrone
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1,3,5(10)-雌甾三烯-3-醇-6,17-二酮
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6-酮雌酮
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CAS Number
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MDL 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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8.882314
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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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3.1644747
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LogD (pH = 7.4)
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3.1506715
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Log P
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3.1646538
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Molar Refractivity
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79.8689 cm3
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Polarizability
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30.96599 Å3
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Polar Surface Area
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54.37 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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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
K188785
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The oxidative metabolite of 17β-Estradiol (E887995) and Estrone (E889050) formed by 15 selectively expressed human cytochrome p450 isoforms. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Grose, K., et al.: Chem. Res. Toxicol., 5, 188 (1992)
- • Chang, Y., et al.: Biochem. Pharmacol., 58, 825 (1992)
- • Hong, C., et al.: Carcinogenesis, 23, 1297 (1992)
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PATENTS
PATENTS
PubChem Patent
Google Patent