sitocalciferol

Molecular Formula: C29H48O


InChI: InChI=1/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/b24-13+,25-14-/t22-,23-,26+,27-,28+,29-/m1/s1

InChIKey: InChIKey=RMDJVOZETBHEAR-LQYWTLTGBH
SMILES: [H][C@@]1(CC[C@@]2([H])C(\CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C)[C@H](C)CC[C@@H](CC)C(C)C

CAS number 71761-06-3

Names:
    sitocalciferol
    (1S,3Z)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol

Registries:
    PubChem CID 9909623
    Beilstein =5616721
    CAS 71761-06-3 (from NIST)
    ChEBI 33279
    PubChem ID 14879835