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117048-56-3 | Pregna-1,4,9(11),16-tetraene-3,20-dione
CAS No: 117048-56-3 Catalog No: AG000DMP MDL No:
Product Description
Catalog Number:
AG000DMP
Chemical Name:
Pregna-1,4,9(11),16-tetraene-3,20-dione
CAS Number:
117048-56-3
Molecular Formula:
C21H24O2
Molecular Weight:
308.4141
IUPAC Name:
(8S,10S,13S,14S)-17-acetyl-10,13-dimethyl-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16-,18-,20-,21+/m0/s1
InChI Key:
DNUWMYUNKVSEGO-BVPXEZJJSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CC=C2C(=O)C)C)C
Properties
Complexity:
733
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
308.178g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.421g/mol
Monoisotopic Mass:
308.178g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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