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5173-46-6 molecular structure
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(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione

ChemBase ID: 168194
Molecular Formular: C18H22O2
Molecular Mass: 270.36608
Monoisotopic Mass: 270.16197994
SMILES and InChIs

SMILES:
C1CC(=O)C=C2C1=C1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C
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

Cite this record

CBID:168194 http://www.chembase.cn/molecule-168194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
IUPAC Traditional name
(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
Synonyms
19-Norandrosta-4,9-diene-3,17-dione
Trena
(-)-Estra-4,9-diene-3,17-dione
(+/-)-19-Norandrosta-4,9-dien-3,17-dione
(+/-)-Estra-4,9-diene-3,17-dione(Mixture of 2 Enantiomers)
CAS Number
5173-46-6
13885-20-6
PubChem SID
162262326
PubChem CID
9835169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9835169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.007645  H Acceptors
H Donor LogD (pH = 5.5) 3.1796665 
LogD (pH = 7.4) 3.1796665  Log P 3.1796665 
Molar Refractivity 79.7158 cm3 Polarizability 30.629208 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
131-134°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E668545 external link
The mixture of two enantiomers of Estra-4,9-diene-3,17-dione (E668550). It is used in the synthesis of (±)-Estrone (E889050) and (±)-Adrenosterone (A305600). A steroid with antiglucocorticoid activity.
Toronto Research Chemicals - E668550 external link
A potential metabolite of STS 557 (Dienogest)(D441870). A steroid with antiglucocorticoid activity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kloosterboer, H., et al.: J. Steroid Biochem., 31, 567 (1988)
  • • Kloosterboer, H., et al.: J. Steroid Biochem., 31, 567 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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