Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03020009
Common Name1α-hydroxy-23,24,25,26,27-pentanorvitamin D3 / 1α-hydroxy-23,24,25,26,27-
pentanorcholecalciferol
Systematic Name(5Z,7E)-(1S,3R)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3-diol
Synonyms-
Exact Mass
330.2559 (neutral)    Calculate m/z:
FormulaC22H34O2
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D3 and derivatives [ST0302]
LIPIDBANK IDVVD0010
PubChem CID9547269
InChIKeyFTIWWARZYHBTPV-DQXASFFISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H34O2/c1-14(2)19-9-10-20-16(6-5-11-22(19,20)4)7-8-17-12-18(23)13-21(24)15(17)3/h7-8,14,18-21,23-24H,3,5-6,9-13H2,1-2,4H3/b16-7+,17-8-/t18-,19-,20+,21+,22-/m1/s1
Click to highlight InChI
SMILES
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings3Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
361.74Topological Polar
Surface Area
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP5.36Molar
Refractivity
100.59