Cas no 101558-90-1 (9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI))

9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI) structure
101558-90-1 structure
Product Name:9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI)
CAS No:101558-90-1
MF:C27H42O4
MW:430.619988918304
CID:178786
PubChem ID:6438910
Update Time:2025-04-19

9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI)
    • (1R,3S,5Z)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(E,2R,6S)-6,7-dihydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1,24,26-trihydroxy-delta 22-vitamin D3
    • (1S,3R,5Z,7Z,22E,25S)-9,10-secocholesta-5,7,10,22-tetraene-1,3,25,26-tetrol
    • 9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol, (1alpha,3beta,5Z,7E,22E,25S)-
    • Ro 23-4319
    • Ro-23-4319
    • 101558-90-1
    • Inchi： 1S/C27H42O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h5,7,9-10,18,22-25,28-31H,2,6,8,11-17H2,1,3-4H3/b7-5+,20-9-,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
    • InChI Key： JYHXCOMHKCOBKF-ZYMHPPEVSA-N
    • SMILES： O[C@](C)(CO)C/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C\C=C3/C(=C)[C@H](C[C@@H](C/3)O)O)/CCC[C@]12C

Computed Properties

  • Exact Mass: 430.30831g/mol
  • Monoisotopic Mass: 430.30831g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 6
  • Complexity: 750
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 430.6g/mol
  • XLogP3: 3.5
  • Topological Polar Surface Area: 80.9?2

9,10-Secocholesta-5,7,10(19),22-tetraene-1,3,25,26-tetrol,(1a,3b,5Z,7E,22E,25S)- (9CI) Related Literature

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