Cas no 3615-89-2 ((3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol)

(3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol structure
3615-89-2 structure
Product Name:(3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol
CAS No:3615-89-2
MF:C21H36O4
MW:352.508147239685
CID:1475668
PubChem ID:151133
Update Time:2025-04-21

(3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol Chemical and Physical Properties

Names and Identifiers

    • (3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol
    • Pregnane-3,17,20,21-tetrol, (3alpha,5beta,20S)-
    • (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
    • 5beta-Pregnane-3alpha,17alpha,20beta,21-tetrol
    • Pregnane-3,17,20,21-tetrol
    • 3615-89-2
    • 20alpha-Hexahydro-reichstein's compound S
    • DTXSID00957565
    • 5beta-Pregnane-3alpha,17alpha,20alpha,21-tetrol
    • SCHEMBL16226949
    • Inchi： 1S/C21H36O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-18,22-25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1
    • InChI Key： MQSSTQLJJOVNQF-YAWPOEEYSA-N
    • SMILES： O[C@]1([C@H](CO)O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]21C)O

Computed Properties

  • Exact Mass: 352.26148
  • Monoisotopic Mass: 352.26135963g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 25
  • Rotatable Bond Count: 2
  • Complexity: 524
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.3
  • Topological Polar Surface Area: 80.9?2

Experimental Properties

  • PSA: 80.92

(3alpha,5beta,20S)-pregnane-3,17,20,21-tetrol Related Literature

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