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1630-83-7 | Estra-1,3,5(10)-triene-3,17-diol, 4-bromo-, (17β)-
CAS No: 1630-83-7 Catalog No: AG001TLU MDL No:
Product Description
Catalog Number:
AG001TLU
Chemical Name:
Estra-1,3,5(10)-triene-3,17-diol, 4-bromo-, (17β)-
CAS Number:
1630-83-7
Molecular Formula:
C18H23BrO2
Molecular Weight:
351.2780
IUPAC Name:
(8R,9S,13S,14S,17S)-4-bromo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
InChI:
InChI=1S/C18H23BrO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,16,20-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
InChI Key:
WSJCDIBESNMSPH-ZHIYBZGJSA-N
SMILES:
O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2Br)O
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
350.088g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
351.284g/mol
Monoisotopic Mass:
350.088g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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