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Pregn-4-ene-3,20-dione,InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-1

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摘 要:Pregn-4-ene-3,20-dione,InChI=1/C21H30O2/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/h12,16-19H,4-11H2,1-3H, (8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,,15,16,17-dodecahydrocyclopenta[a]phenanthr
[Synonyms]
Pregn-4-ene-3,20-dione
InChI=1/C21H30O2/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/h12,16-19H,4-11H2,1-3H

[Structure]
Pregn-4-ene-3,20-dione,InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-1

[ Properties Computed from Structure]
Molecular Weight314.4617 [g/mol]
Molecular FormulaC21H30O2
XLogP3.5
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count1
Tautomer Count15
Exact Mass314.22458
MonoIsotopic Mass314.22458
Topological Polar Surface Area34.1
Heavy Atom Count23
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom StereoCenter Count6
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,
15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Isomeric SMILES: CC(=O)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1/C21H30O2/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/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20+,
21+/m1/s1

 
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