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18211-54-6 | Pregn-4-ene-3,20-dione, 17-amino- (8CI,9CI)
CAS No: 18211-54-6 Catalog No: AG0023DQ MDL No:
Product Description
Catalog Number:
AG0023DQ
Chemical Name:
Pregn-4-ene-3,20-dione, 17-amino- (8CI,9CI)
CAS Number:
18211-54-6
Molecular Formula:
C21H31NO2
Molecular Weight:
329.4763
IUPAC Name:
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-amino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H31NO2/c1-13(23)21(22)11-8-18-16-5-4-14-12-15(24)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18H,4-11,22H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChI Key:
ZCXXTAJZAWFOAP-CEGNMAFCSA-N
SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(N)C(=O)C)C)C
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
329.235g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.484g/mol
Monoisotopic Mass:
329.235g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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