Cas no 76994-39-3 (2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)-)

2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)- structure
76994-39-3 structure
Product Name:2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)-
CAS No:76994-39-3
MF:C28H38O7
MW:486.59712934494
CID:564370
PubChem ID:73054
Update Time:2025-04-19

2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)- Chemical and Physical Properties

Names and Identifiers

    • 2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)-
    • acnistin E
    • Androst-2-en-1-one, 5,6-epoxy-4,17-dihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl)-, [4.β.,5.β.,6.β.,17.β.,17(1R,4R,5R,7S)]-
    • Acnistin-E
    • Androst-2-en-1-one, 5,6-epoxy-4,17-dihydroxy-17-(4-hydroxy-4,5-dimethyl-3-oxo-2-oxobicyclo(3.2.1)oct-7-yl)-, (4beta,5beta,6,beta,17beta,17(1R,4R,5R,7S))-
    • Cyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one, 5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydro-4,9-dihydroxy-9-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]oct-7-yl]-9a,11b-dimethyl-, (4S,4aR,5aR,6aS,6bS,9R,9aS,11aS,11bR)-
    • NSC 324043
    • dihydroxy-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-dimethyl-[?]one
    • 76994-39-3
    • (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S,4R,5S)-4-hydroxy-4,5-dimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
    • Inchi： 1S/C28H38O7/c1-23-12-17(18(13-23)34-22(31)26(23,4)32)27(33)10-8-15-14-11-21-28(35-21)20(30)6-5-19(29)25(28,3)16(14)7-9-24(15,27)2/h5-6,14-18,20-21,30,32-33H,7-13H2,1-4H3/t14-,15-,16-,17?,18-,20-,21+,23-,24-,25-,26-,27+,28+/m0/s1
    • InChI Key： FKQUQCYOBZEPTK-LOBFLEJSSA-N
    • SMILES： O1[C@@H]2C[C@@H]3[C@H](CC[C@]4(C)[C@@](CC[C@H]43)(C3[C@@H]4C[C@@](C)([C@](C)(C(=O)O4)O)C3)O)[C@]3(C(C=C[C@@H]([C@]132)O)=O)C

Computed Properties

  • Exact Mass: 486.262
  • Monoisotopic Mass: 486.262
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 35
  • Rotatable Bond Count: 1
  • Complexity: 1070
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 117A^2
  • XLogP3: 2

Experimental Properties

  • Density: 1.37
  • Boiling Point: 673.9°C at 760 mmHg
  • Flash Point: 224.3°C
  • Refractive Index: 1.629
  • PSA: 116.59000
  • LogP: 2.30010

2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)- Related Literature

Related Categories

76994-39-3 (2-Oxabicyclo[3.2.1]octan-3-one,7-[(4b,5b,6b,17b)-5,6-epoxy-4,17-dihydroxy-1-oxoandrost-2-en-17-yl]-4-hydroxy-4,5-dimethyl-,(1R,4R,5R,7S)-) Related Products

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