Cas no 89321-96-0 (9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI))

9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI) structure
89321-96-0 structure
Product Name:9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI)
CAS No:89321-96-0
MF:C27H44O2
MW:400.637068748474
CID:724411
PubChem ID:20839398
Update Time:2025-04-19

9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • (3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
    • 11alpha-Hydroxyvitamin D3
    • 9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI)
    • (5Z,7E)-(3S,11S)-9,10-seco-5,7,10(19)-cholestatrien-3,11-diol
    • LMST03020669
    • 89321-96-0
    • 11-Hydroxyvitamin D3
    • 9,10-Secocholesta-5,7,10(19)-triene-3,11-diol, (3beta,5Z,7E,11alpha)-
    • (3R,3aR,5S,7E,7aS)-7-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
    • Inchi： 1S/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-22(16-24(29)17-27(25,26)5)11-10-21-15-23(28)12-9-19(21)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10-,22-11+/t20-,23+,24+,25-,26+,27-/m1/s1
    • InChI Key： KDPWFHILYNISTF-PJRLEMJLSA-N
    • SMILES： O[C@H]1C/C(=C\C=C2/C(=C)CC[C@@H](C/2)O)/[C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)C1

Computed Properties

  • Exact Mass: 400.334131
  • Monoisotopic Mass: 400.334131
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 6
  • Complexity: 643
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 6.6
  • Topological Polar Surface Area: 40.5

Experimental Properties

  • Density: 1.01
  • Boiling Point: 530.2°C at 760 mmHg
  • Flash Point: 221.9°C
  • Refractive Index: 1.534

9,10-Secocholesta-5,7,10(19)-triene-3,11-diol,(3b,5Z,7E,11a)- (9CI) Related Literature

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