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145022-89-5 | Benzamide, N-[(3α,4β,5α,16β,20S)-4-(acetyloxy)-20-(dimethylamino)-16-hydroxypregnan-3-yl]-N-methyl-
CAS No: 145022-89-5 Catalog No: AG001KHB MDL No:
Product Description
Catalog Number:
AG001KHB
Chemical Name:
Benzamide, N-[(3α,4β,5α,16β,20S)-4-(acetyloxy)-20-(dimethylamino)-16-hydroxypregnan-3-yl]-N-methyl-
CAS Number:
145022-89-5
Molecular Formula:
C33H50N2O4
Molecular Weight:
538.7611
IUPAC Name:
[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
InChI:
InChI=1S/C33H50N2O4/c1-20(34(5)6)29-28(37)19-26-23-13-14-25-30(39-21(2)36)27(35(7)31(38)22-11-9-8-10-12-22)16-18-32(25,3)24(23)15-17-33(26,29)4/h8-12,20,23-30,37H,13-19H2,1-7H3/t20-,23+,24-,25-,26-,27+,28-,29-,30+,32+,33-/m0/s1
InChI Key:
CEFWIVSCALJZMU-XBZOXOFBSA-N
SMILES:
CC(=O)O[C@H]1[C@@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2[C@@H](N(C)C)C)O)C)C)N(C(=O)c1ccccc1)C
Properties
Complexity:
917
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
538.377g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
538.773g/mol
Monoisotopic Mass:
538.377g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
70.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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