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14072-39-0 | Pregn-5-en-20-one, 16-bromo-3,17-dihydroxy-, (3β,16β)-
CAS No: 14072-39-0 Catalog No: AG001CQQ MDL No:
Product Description
Catalog Number:
AG001CQQ
Chemical Name:
Pregn-5-en-20-one, 16-bromo-3,17-dihydroxy-, (3β,16β)-
CAS Number:
14072-39-0
Molecular Formula:
C21H31BrO3
Molecular Weight:
411.3730
IUPAC Name:
1-(16-bromo-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
InChI:
InChI=1S/C21H31BrO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,24-25H,5-11H2,1-3H3
InChI Key:
QHGYFCMIYWBDBM-UHFFFAOYSA-N
SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]([C@]2(O)C(=O)C)Br)C)C1)C
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.146g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
411.38g/mol
Monoisotopic Mass:
410.146g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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