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124650-99-3 | Estra-1,3,5(10)-triene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (17β)- (9CI)
CAS No: 124650-99-3 Catalog No: AG000MIY MDL No:
Product Description
Catalog Number:
AG000MIY
Chemical Name:
Estra-1,3,5(10)-triene-3-carboxylic acid, 17-[[bis(1-methylethyl)amino]carbonyl]-, (17β)- (9CI)
CAS Number:
124650-99-3
Molecular Formula:
C26H37NO3
Molecular Weight:
411.5769
IUPAC Name:
(8S,9S,13S,14S,17S)-17-[di(propan-2-yl)carbamoyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
InChI:
InChI=1S/C26H37NO3/c1-15(2)27(16(3)4)24(28)23-11-10-22-21-9-6-17-14-18(25(29)30)7-8-19(17)20(21)12-13-26(22,23)5/h7-8,14-16,20-23H,6,9-13H2,1-5H3,(H,29,30)/t20-,21-,22+,23-,26+/m1/s1
InChI Key:
VXKTZBKORWNMBL-OPMJLWCUSA-N
SMILES:
CC(N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)C(=O)O)C(C)C)C
Properties
Complexity:
665
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
411.277g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
411.586g/mol
Monoisotopic Mass:
411.277g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
Literature
| Title | Journal |
|---|---|
| Biphenyls as surrogates of the steroidal backbone. Part 2: discovery of a novel family of non-steroidal 5-alpha-reductase inhibitors. | Bioorganic & medicinal chemistry letters 20010709 |
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