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17921-61-8 | Androst-5-en-17-one, 16-bromo-3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3β,16α)-
CAS No: 17921-61-8 Catalog No: AG0026UU MDL No:
Product Description
Catalog Number:
AG0026UU
Chemical Name:
Androst-5-en-17-one, 16-bromo-3-hydroxy-, cyclic 1,2-ethanediyl acetal, (3β,16α)-
CAS Number:
17921-61-8
Molecular Formula:
C21H31BrO3
Molecular Weight:
411.3730
IUPAC Name:
(3S,10R,13S,14S,16R)-16-bromo-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
InChI:
InChI=1S/C21H31BrO3/c1-19-7-5-14(23)11-13(19)3-4-15-16(19)6-8-20(2)17(15)12-18(22)21(20)24-9-10-25-21/h3,14-18,23H,4-12H2,1-2H3/t14-,15?,16?,17-,18+,19-,20-/m0/s1
InChI Key:
DKXAAPZYBUXMIL-WDDSKYLWSA-N
SMILES:
O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2([C@H]3C[C@H](C32OCCO3)Br)C)C1)C
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
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:
1
Isotope Atom Count:
0
Molecular Weight:
411.38g/mol
Monoisotopic Mass:
410.146g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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