Cas no 126559-87-3 (Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI))

Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI) structure
126559-87-3 structure
Product Name:Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI)
CAS No:126559-87-3
MF:C20H26O2
MW:298.419246196747
CID:222477
PubChem ID:67394
Update Time:2025-04-19

Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI)
    • 1,11-ethanoestradiol
    • 1,11beta-Ethanoestradiol
    • 6a-methyl-5,5a,6,6a,7,8,9,9a,9b,10,11,11c-dodecahydro-4H-cyclopenta[a]pyrene-2,7-diol
    • DTXSID10925593
    • 6-methylpentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-11(19),12,14-triene-5,13-diol
    • 126559-87-3
    • Inchi： 1S/C20H26O2/c1-20-10-13-3-2-11-8-14(21)9-12-4-5-15(19(13)18(11)12)16(20)6-7-17(20)22/h8-9,13,15-17,19,21-22H,2-7,10H2,1H3
    • InChI Key： XYAKQYBVMFIILR-UHFFFAOYSA-N
    • SMILES： OC1CCC2C3CCC4C=C(C=C5CCC(CC21C)C3C=45)O

Computed Properties

  • Exact Mass: 298.19338
  • Monoisotopic Mass: 298.193280068g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 0
  • Complexity: 463
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 6
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 17
  • XLogP3: 4.2
  • Topological Polar Surface Area: 40.5?2

Experimental Properties

  • PSA: 40.46

Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI) Related Literature

126559-87-3 (Benz[1,10,9,11]estra-1(10),2,4,9(11)-tetraene-3,17-diol,5',6',9,11-tetrahydro- (9CI)) Related Products

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