Cas no 104211-64-5 (9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI))

9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI) structure
104211-64-5 structure
Product Name:9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI)
CAS No:104211-64-5
MF:C29H46O2
MW:426.674349308014
CID:233956
PubChem ID:6438985
Update Time:2025-04-19

9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI)
    • (1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,2R)-5,5,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
    • 1-hydroxy-24,24-dimethyl-22-dehydrovitamin D3
    • (1R,3S,5Z,7E,22E,24xi)-24-methyl-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
    • OH-Dmdh-D3
    • 104211-64-5
    • Inchi： 1S/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10+,23-11-/t20-,24+,25-,26+,27-,29-/m1/s1
    • InChI Key： NIKMORRDAXLLOU-YXJZIJINSA-N
    • SMILES： O[C@@H]1C[C@H](C(=C)/C(/C1)=C\C=C1/CCC[C@@]2(C)[C@H]/1CC[C@@H]2[C@@H](/C=C/C(C)(C)C(C)C)C)O

Computed Properties

  • Exact Mass: 426.349780706g/mol
  • Monoisotopic Mass: 426.349780706g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 5
  • Complexity: 753
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 3
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 6.9
  • Topological Polar Surface Area: 40.5?2

9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI) Related Literature

104211-64-5 (9,10-Secoergosta-5,7,10(19),22-tetraene-1,3-diol,24-methyl-, (1a,3b,5Z,7E,22E)- (9CI)) Related Products

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