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70761-64-7 | 17-(iodoethynyl)estra-1,3,5(10)-triene-3,17-diol
CAS No: 70761-64-7 Catalog No: AG005R3C MDL No:
Product Description
Catalog Number:
AG005R3C
Chemical Name:
17-(iodoethynyl)estra-1,3,5(10)-triene-3,17-diol
CAS Number:
70761-64-7
Molecular Formula:
C20H23IO2
Molecular Weight:
422.2999
IUPAC Name:
(8R,9S,13S,14S)-17-(2-iodoethynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
InChI:
InChI=1S/C20H23IO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,12,16-18,22-23H,2,4,6-9H2,1H3/t16-,17-,18+,19+,20?/m1/s1
InChI Key:
BFZXFQZXTCAFIG-WYGKVCCSSA-N
SMILES:
IC#CC1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
422.074g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
422.306g/mol
Monoisotopic Mass:
422.074g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Differential expression of c-fos and c-myc protooncogenes by estrogens, xenobiotics and other growth-stimulatory agents in primary rat hepatocytes. | Archives of toxicology 20030301 |
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