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14668-12-3 | Pyrrolidinium, 1-[(2β,3α,5α)-3-(acetyloxy)-17-oxoandrostan-2-yl]-1-methyl-, bromide (9CI)
CAS No: 14668-12-3 Catalog No: AG001E7Z MDL No:
Product Description
Catalog Number:
AG001E7Z
Chemical Name:
Pyrrolidinium, 1-[(2β,3α,5α)-3-(acetyloxy)-17-oxoandrostan-2-yl]-1-methyl-, bromide (9CI)
CAS Number:
14668-12-3
Molecular Formula:
C26H42BrNO3
Molecular Weight:
496.5206
IUPAC Name:
[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;bromide
InChI:
InChI=1S/C26H42NO3.BrH/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27(4)13-5-6-14-27;/h18-23H,5-16H2,1-4H3;1H/q+1;/p-1/t18-,19?,20?,21?,22-,23-,25-,26-;/m0./s1
InChI Key:
GLTPBELQCPHQJV-UBUJPKMXSA-M
SMILES:
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCC1)C)CC[C@]1([C@H]3CCC1=O)C.[Br-]
Properties
Complexity:
728
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
495.235g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
496.53g/mol
Monoisotopic Mass:
495.235g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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