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1476-34-2 molecular structure
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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

ChemBase ID: 130633
Molecular Formular: C18H20O3
Molecular Mass: 284.3496
Monoisotopic Mass: 284.1412445
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

Cite this record

CBID:130633 http://www.chembase.cn/molecule-130633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione
IUPAC Traditional name
(1S,10R,11S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-8,14-dione
Synonyms
6-Ketoestrone
3-Hydroxyestra-1,3,5(10)-triene-6,17-dione
6-Ketoestrone
6-Oxoestrone
6-Keto Estrone
1,3,5(10)-雌甾三烯-3-醇-6,17-二酮
6-酮雌酮
CAS Number
1476-34-2
MDL Number
MFCD00056399
PubChem SID
162224911
24896247
PubChem CID
12985714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12985714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.882314  H Acceptors
H Donor LogD (pH = 5.5) 3.1644747 
LogD (pH = 7.4) 3.1506715  Log P 3.1646538 
Molar Refractivity 79.8689 cm3 Polarizability 30.96599 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
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German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... HSD17B1(3292), HSD17B2(3294) expand Show data source
Purity
≥98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K188785 external link
The oxidative metabolite of 17β-Estradiol (E887995) and Estrone (E889050) formed by 15 selectively expressed human cytochrome p450 isoforms.

REFERENCES

REFERENCES

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  • • 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

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INTERNET

INTERNET

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