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963-75-7 molecular structure
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(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-one

ChemBase ID: 160578
Molecular Formular: C19H28O
Molecular Mass: 272.42502
Monoisotopic Mass: 272.21401552
SMILES and InChIs

SMILES:
C1=CC[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)CC2)C)C
Canonical SMILES:
O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=CC2
InChI:
InChI=1S/C19H28O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h3-4,13-16H,5-12H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1
InChIKey:
ISJVDMWNISUFRJ-HKQXQEGQSA-N

Cite this record

CBID:160578 http://www.chembase.cn/molecule-160578.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-one
IUPAC Traditional name
(1S,2S,7S,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-one
Synonyms
17-Oxo-5α-androst-2-ene
NSC 44506
NSC 80614
(5α)-Androst-2-en-17-one
CAS Number
963-75-7
PubChem SID
162254713
PubChem CID
101928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637570 external link Add to cart
PubChem 101928 external link
Data Source Data ID Price
TRC
A637570 external link Add to cart Please log in.
Data Source Data ID
PubChem 101928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.961718  H Acceptors
H Donor LogD (pH = 5.5) 4.7920814 
LogD (pH = 7.4) 4.7920814  Log P 4.7920814 
Molar Refractivity 83.256 cm3 Polarizability 32.6592 Å3
Polar Surface Area 17.07 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
White to Off-White Solid expand Show data source
Melting Point
94-97°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 - A637570 external link
Metabolite of 5α-Androst-16-en-3β-ol

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gower, D., et al.: J. Steroid Biochem. Mol. Biol., 63, 81 (1997)
  • • Zorko, M., et al.: Steroids, 65, 46 (1997)
  • • Diel, P., et al.: Toxicol. Lett., 169, 64 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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