Cas no 4802-74-8 (11-ketotigogenin)

11-ketotigogenin structure
11-ketotigogenin structure
Product Name:11-ketotigogenin
CAS No:4802-74-8
MF:C27H42O4
MW:430.619988918304
CID:1518462
PubChem ID:73682
Update Time:2025-04-21

11-ketotigogenin Chemical and Physical Properties

Names and Identifiers

    • 11-ketotigogenin
    • (3β,5α,25R)-3-hydroxyspirostan-11-one
    • (25R)-3β-hydroxy-5α-spirostan-11-one
    • 25R,5ALPHA-SPIROSTAN-3BETA-OL-11-ONE
    • (25R)-3β-Hydroxy-5α-spirostan-11-on
    • 11-KETOTIGOGENIN [5A,25R-SPIROSTAN-3B-OL-11-ONE]
    • 3β-hydroxy-11-oxo-(25R)-5α-spirostane
    • 5-α, 20-α, 22-α, 25D-SPIROSTAN-3-β-OL-11-ONE
    • 25R,5A-SPIROSTAN-3B-OL-11-ONE
    • NSC74511
    • 3-Hydroxyspirostan-11-one
    • 11-Oxotigogenin
    • (3?,5?,25R)-3-Hydroxyspirostan-11-one
    • (3beta,5alpha,25R)3-hydroxy-spirostan-11-one
    • 4802-74-8
    • NSC-74511
    • 5alpha-Spirostan-11-one, 3beta-hydroxy-, (25R)-
    • DTXSID80963987
    • (1'S,2r,2'S,4'S,5r,7'S,8'r,9'S,12'S,13'S,16'S,18's)-16'-hydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-11'-one
    • SCHEMBL8502958
    • QVZULXNXCIFMTL-IXCVKQQLSA-N
    • (25R)-3beta-Hydroxy-5alpha-Spirostan-11-one
    • (3beta,5alpha,25R)spirostan-3-ol-11-one
    • NSC 74511
    • Inchi： 1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h15-20,22-24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1
    • InChI Key： QVZULXNXCIFMTL-IXCVKQQLSA-N
    • SMILES： O1[C@]2(CC[C@@H](C)CO2)[C@@H](C)[C@H]2[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3C(C[C@@]12C)=O)O

Computed Properties

  • Exact Mass: 430.30800
  • Monoisotopic Mass: 430.30830982g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 0
  • Complexity: 766
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.9
  • Topological Polar Surface Area: 55.8?2

Experimental Properties

  • PSA: 55.76000
  • LogP: 4.97280

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