Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03040003
Common NameProvitamin D5
Systematic NamePoriferasta-5,7-dien-3β-ol
Synonyms(3S,24S)-24-ethyl-5,7-cholestadien-3-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D5 and derivatives [ST0304]
LIPIDBANK IDVVD0504
PubChem CID9547701
InChIKeyARVGMISWLZPBCH-JPCZDRPASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-
28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,
21+,23+,25-,26+,27?,28+,29-/m1/s1
SMILESC12=CC=C3C[C@@H](O)CC[C@]3(C)C1CC[C@]1(C)[C@@]([H])([C@]([H])(C)CC[C@H](CC)C(C)C
)CC[C@]12[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
128.70