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13796-49-1 | Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-bromo-11,17-dihydroxy-16-methyl-, (11β,16α)-
CAS No: 13796-49-1 Catalog No: AG0017QS MDL No:
Product Description
Catalog Number:
AG0017QS
Chemical Name:
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-bromo-11,17-dihydroxy-16-methyl-, (11β,16α)-
CAS Number:
13796-49-1
Molecular Formula:
C24H31BrO6
Molecular Weight:
495.4033
IUPAC Name:
[2-[(8S,9R,10S,13S,14S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C24H31BrO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13?,17-,18-,19?,21-,22-,23-,24-/m0/s1
InChI Key:
PLVGDQKUTWULDB-FBWUBCJGSA-N
SMILES:
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Br
Properties
Complexity:
910
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
494.13g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
495.41g/mol
Monoisotopic Mass:
494.13g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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