Structure database (LMSD)

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LM IDLMST01150012
Common Name22-iso-teinemine
Systematic Name(22R,25S)-22,26-epiminocholest-5-en-3β,16α-diol
Synonyms-
Exact Mass
415.3450 (neutral)    Calculate m/z:
FormulaC27H45NO2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSolanidines and alkaloid derivatives [ST0115]
PubChem CID134249
InChIKeyIRRHFODGOMSPEE-FIRKVUNCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)
9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17
+,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@H](C)[C@@]5([H])CC[C@H](C)CN5)[C@H](O)C
[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
439.80Topological Polar
Surface Area
52.49Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
2
 logP6.07Molar
Refractivity
123.97