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132633-86-4 | Estra-1,3,5(10),6-tetraene-3,17-diol, 2,4-dibromo-, diacetate, (17β)- (9CI)
CAS No: 132633-86-4 Catalog No: AG0010XN MDL No:
Product Description
Catalog Number:
AG0010XN
Chemical Name:
Estra-1,3,5(10),6-tetraene-3,17-diol, 2,4-dibromo-, diacetate, (17β)- (9CI)
CAS Number:
132633-86-4
Molecular Formula:
C22H24Br2O4
Molecular Weight:
512.2316
IUPAC Name:
[(8R,9S,13S,14S)-3-acetyloxy-2,4-dibromo-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl] acetate
InChI:
InChI=1S/C22H24Br2O4/c1-11(25)27-19-7-6-17-14-4-5-15-16(13(14)8-9-22(17,19)3)10-18(23)21(20(15)24)28-12(2)26/h4-5,10,13-14,17,19H,6-9H2,1-3H3/t13-,14+,17-,19?,22-/m0/s1
InChI Key:
KLMUHEKLYJFXEB-HCHCUJDGSA-N
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=Cc2c1cc(Br)c(c2Br)OC(=O)C
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
512.002g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
512.238g/mol
Monoisotopic Mass:
510.004g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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