Cas no 156965-06-9 (Tisocalcitate)

Tisocalcitate structure
Tisocalcitate structure
Product Name:Tisocalcitate
CAS No:156965-06-9
MF:C31H48O5
MW:500.709830284119
CID:65457
PubChem ID:9913924
Update Time:2025-04-18

Tisocalcitate Chemical and Physical Properties

Names and Identifiers

    • Tisocalcitate
    • propan-2-yl (E,3R,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]-3-hydroxy-2,2-dimethylhept-4-enoate
    • UNII-8O4QYK6G4Y
    • CHEMBL2104989
    • Tisocalcitate [INN]
    • Tisocalcitate [USAN:INN]
    • Tissocalcitol
    • Tisocalcitate (INN/USAN)
    • AC-8881
    • AKOS025312294
    • TISOCALCITATE [USAN]
    • 156965-06-9
    • 8O4QYK6G4Y
    • ZK 156942
    • Q27270807
    • Isopropyl (1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-9,10-secocholesta-5,7,10(19),22-tetraene-25-carboxylate
    • D09019
    • SCHEMBL8529759
    • ZK-156942
    • ZK156942
    • Inchi: 1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25-,26+,27+,28-,31-/m1/s1
    • InChI Key: AUMBXYDXKLLKEK-BGMQPCSBSA-N
    • SMILES: O[C@@H](C(C(=O)OC(C)C)(C)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: 500.35000
  • Monoisotopic Mass: 500.35017463g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 8
  • Complexity: 910
  • 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
  • XLogP3: 5.1
  • Topological Polar Surface Area: 87?2

Experimental Properties

  • PSA: 86.99000
  • LogP: 5.65840

Tisocalcitate Pricemore >>

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