Cas no 157998-91-9 (2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI))

2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI) structure
157998-91-9 structure
Product Name:2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI)
CAS No:157998-91-9
MF:C29H38O4
MW:450.609629154205
CID:168422
PubChem ID:178002
Update Time:2025-04-19

2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI)
    • (1R)-7-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl]-4,4,5-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
    • Acnistin B
    • 17-Hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl)androsta-2,4,6-trien-1-one
    • 157998-91-9
    • Androsta-2,4,6-trien-1-one, 17-hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo(3.2.1)oct-7-yl)-, (17beta,17(1R,5R,7S))-
    • DTXSID10935839
    • 2-Oxabicyclo(3.2.1)octan-3-one, 7-((17beta)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl)-4,4,5-trimethyl-, (1R,5R,7S)-
    • Inchi： 1S/C29H38O4/c1-25(2)24(31)33-22-16-26(25,3)15-21(22)29(32)14-12-19-18-10-9-17-7-6-8-23(30)28(17,5)20(18)11-13-27(19,29)4/h6-10,18-22,32H,11-16H2,1-5H3/t18?,19?,20?,21?,22-,26?,27+,28+,29+/m1/s1
    • InChI Key： PUUBDLMPBUSJAL-GPGMWLRRSA-N
    • SMILES： O[C@@]1(CCC2C3C=CC4=CC=CC([C@]4(C)C3CC[C@]12C)=O)C1[C@H]2CC(C)(C(C)(C)C(=O)O2)C1

Computed Properties

  • Exact Mass: 450.277
  • Monoisotopic Mass: 450.277
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 1
  • Complexity: 1030
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count : 5
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.1
  • Topological Polar Surface Area: 63.6?2

Experimental Properties

  • Density: 1.21
  • Boiling Point: 614.6°Cat760mmHg
  • Flash Point: 201.8°C
  • Refractive Index: 1.597

2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI) Related Literature

Related Categories

157998-91-9 (2-Oxabicyclo[3.2.1]octan-3-one,7-[(17b)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl]-4,4,5-trimethyl-,(1R,5R,7S)- (9CI)) Related Products

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