Cas no 100634-18-2 (9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI))

9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI) structure
100634-18-2 structure
Product Name:9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI)
CAS No:100634-18-2
MF:C27H44O5
MW:448.635269165039
CID:171501
PubChem ID:5283763
Update Time:2025-04-19

9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI)
    • (2R,4S,6R)-6-[(1R,3aS,4Z,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
    • 1,23,25,26-tetrahydroxyvitamin D3
    • (1S,3R,5Z,7Z,23S,25R)-9,10-secocholesta-5,7,10-triene-1,3,23,25,26-pentol
    • 1alpha,23,25,26-Tetrahydroxyvitamin D3
    • LMST03020306
    • (5Z,7E)-(1S,3R,23S,25R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25,26-pentol
    • 100634-18-2
    • (2R,4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2,4-triol
    • (23S,25R)-1alpha,23,25,26-tetrahydroxyvitamin D3 / (23S,25R)-1alpha,23,25,26-tetrahydroxycholecalciferol
    • Inchi： 1S/C27H44O5/c1-17(12-22(30)15-26(3,32)16-28)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-13-21(29)14-25(31)18(20)2/h7-8,17,21-25,28-32H,2,5-6,9-16H2,1,3-4H3/b19-7+,20-8-/t17-,21-,22+,23-,24+,25+,26-,27-/m1/s1
    • InChI Key： QDZSTMXTBPCCGE-CJJVECAQSA-N
    • SMILES： O[C@H](C[C@](C)(CO)O)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: 448.318875g/mol
  • Monoisotopic Mass: 448.318875g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 32
  • Rotatable Bond Count: 7
  • Complexity: 742
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 448.6g/mol
  • XLogP3: 2.9
  • Topological Polar Surface Area: 101?2

9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI) Related Literature

100634-18-2 (9,10-Secocholesta-5,7,10(19)-triene-1,3,23,25,26-pentol,(1a,3b,5Z,7E,23S,25R)- (9CI)) Related Products

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