Cas no 14135-32-1 (Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)-)

Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)- structure
14135-32-1 structure
Product Name:Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)-
CAS No:14135-32-1
MF:C22H28O3
MW:340.455926895142
CID:120179
PubChem ID:11617057
Update Time:2025-04-18

Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)- Chemical and Physical Properties

Names and Identifiers

    • Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)-
    • 17-Hydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
    • 16β-methyl-17α-hydroxy-pregna-1,4,9(11)-triene-3,20-dione
    • 17&alpha
    • 16-Methylpregna-1,4,9(11)-trien-17-ol-3,20-dione
    • 14135-32-1
    • SCHEMBL10497021
    • (8S,10S,13S,14S,16S,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
    • 17alpha-hydroxy-16beta-methyl-pregna-1,4,9(11)-triene-3,20-dione
    • Inchi： 1S/C22H28O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h7-9,12-13,17,19,25H,5-6,10-11H2,1-4H3/t13-,17+,19-,20-,21-,22-/m0/s1
    • InChI Key： CLDXDQCMDMJVJB-VHIIPZARSA-N
    • SMILES： O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(C=C[C@]4(C)C3=CC[C@@]21C)=O

Computed Properties

  • Exact Mass: 340.20384475g/mol
  • Monoisotopic Mass: 340.20384475g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 1
  • Complexity: 757
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.8
  • Topological Polar Surface Area: 54.4?2

Experimental Properties

  • PSA: 54.37000
  • LogP: 3.78050

Pregna-1,4,9(11)-triene-3,20-dione,17-hydroxy-16-methyl-, (16b)- Related Literature

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