Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST03060003
Common NameCarcinomedin
Systematic Name(5Z,7E)-(3R)-1-oxo-9,10-seco-5,7,10(19)-campestatrien-3-ol
Synonyms-
Exact Mass
428.3290 (neutral)    Calculate m/z:
FormulaC28H44O3
CategorySterol Lipids [ST]
Main ClassSecosteroids [ST03]
Sub ClassVitamin D7 and derivatives [ST0306]
PubChem CID24779656
InChIKeyVJDIEVNLNBFADS-RMGPMDOMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-
12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6
H3/b21-11+,22-12-/t18-,19-,23-,24-,25+,28-/m1/s1
SMILESC1(=C/C=C2\C(=C)C(=O)C[C@H](O)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CC[C@@H](C)
C(O)(C)C)CC[C@@]/12[H]
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings3Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
471.69Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.73Molar
Refractivity
128.61