Cas no 128-27-8 (Ergosta-5,7,22-trien-3-ol,(3b,10a,22E)- (9CI))

Ergosta-5,7,22-trien-3-ol,(3b,10a,22E)- (9CI) structure
128-27-8 structure
Product Name:Ergosta-5,7,22-trien-3-ol,(3b,10a,22E)- (9CI)
CAS No:128-27-8
MF:C28H44O
MW:396.648368835449
CID:145036
PubChem ID:12304302
Update Time:2025-04-19

Ergosta-5,7,22-trien-3-ol,(3b,10a,22E)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Ergosta-5,7,22-trien-3-ol,(3b,10a,22E)- (9CI)
    • (3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
    • Pyrovitamine D2
    • 10a-Ergosta-5,7,22-trien-3b-ol
    • 9a-Lumista-5,7,22-trien-3b-ol
    • 9a-Lumisterol
    • Pyrocalciferol
    • (10α,22E)-Ergosta-5,7,22-trien-3β-ol
    • 9alpha-Lumisterol
    • 9.ALPHA.-LUMISTEROL
    • DTXSID00878680
    • Pyroergocalciferol
    • UNII-4QE155MND5
    • Q27260364
    • 10.ALPHA.-ERGOSTEROL
    • 10alpha-Ergosterol
    • Ergosta-5,7,22-trien-3-ol, (3beta,10alpha,22E)-
    • 4QE155MND5
    • SCHEMBL5004438
    • Pyrocalciferol [MI]
    • ERGOSTA-5,7,22-TRIEN-3-OL, (3.BETA.,10.ALPHA.,22E)-
    • 128-27-8
    • Pyrovitamin D2
    • 474-69-1
    • Ergosterol
    • Ergosta-5,7,22-trien-3beta-ol
    • 57-87-4
    • Provitamin D2
    • (22E,24S)-24-methylcholesta-5,7,22-trien-3beta-ol
    • Ergosta-5,7,22–triene-3beta-ol
    • 474-70-4
    • Inchi： 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27+,28+/m0/s1
    • InChI Key： DNVPQKQSNYMLRS-OJBTWCRJSA-N
    • SMILES： O[C@H]1CC[C@]2(C)C(C1)=CC=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@H](/C=C/[C@H](C)C(C)C)C)CC[C@H]21

Computed Properties

  • Exact Mass: 396.33942
  • Monoisotopic Mass: 396.339216023g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 4
  • Complexity: 712
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 7.4
  • Topological Polar Surface Area: 20.2?2

Experimental Properties

  • Density: 0.9784 (rough estimate)
  • Melting Point: 93-95°
  • Boiling Point: 460.3°C (rough estimate)
  • Refractive Index: 1.5100 (estimate)
  • PSA: 20.23
  • Specific Rotation: D20 +512°; 20546 +624° (c = 0.15 in alcohol)

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