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192385-48-1 | 2-Butenamide, N-[(3β,4β,5α,20S)-4-(acetyloxy)-20-(dimethylamino)pregnan-3-yl]-2-methyl-, (2E)-
CAS No: 192385-48-1 Catalog No: AG002FWT MDL No:
Product Description
Catalog Number:
AG002FWT
Chemical Name:
2-Butenamide, N-[(3β,4β,5α,20S)-4-(acetyloxy)-20-(dimethylamino)pregnan-3-yl]-2-methyl-, (2E)-
CAS Number:
192385-48-1
Molecular Formula:
C30H50N2O3
Molecular Weight:
486.7296
IUPAC Name:
[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(2-methylbut-2-enoylamino)-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/C30H50N2O3/c1-9-18(2)28(34)31-26-15-17-30(6)24-14-16-29(5)22(19(3)32(7)8)12-13-23(29)21(24)10-11-25(30)27(26)35-20(4)33/h9,19,21-27H,10-17H2,1-8H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,27+,29+,30+/m0/s1
InChI Key:
PYRZUULULPXFOM-GHNVHIJPSA-N
SMILES:
C/C=C(/C(=O)N[C@H]1CC[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)\C
Properties
Complexity:
853
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
486.382g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
486.741g/mol
Monoisotopic Mass:
486.382g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6.5
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