Structure database (LMSD)

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LM IDLMST03060004
Common NameKH 1049
Systematic Name(5E,7E)-(1S,3R,20R)-22-oxa-24a,24b-dihomo-9,10-seco-5,7,10(19)-cholestatriene-
1,3,25-triol
Synonyms-
Exact Mass
446.3396 (neutral)    Calculate m/z:
FormulaC28H46O4
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D7 and derivatives [ST0306]
PubChem CID6439324
InChIKeyMEJNJVYTSDEKIO-OMVYWNHHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H46O4/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25
(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b2
1-10+,22-11+/t20-,23-,24?,25+,26+,28-/m1/s1
SMILESC(/C=C1\C[C@@H](O)C[C@H](O)C\1=C)=C1/CCC[C@]2(C)C([C@@H](C)OCCCCC(O)(C)C)CC[C@@]
/12[H]
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms32Rings3Aromatic Rings0Rotatable Bonds8
 van der Waals
Molecular Volume
483.12Topological Polar
Surface Area
69.92Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.90Molar
Refractivity
132.83