Structure database (LMSD)

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LM IDLMST01150011
Common Name25-iso-etioline
Systematic Name(25R)-22,26-iminocholesta-5,22(N)-dien-3β,16β-diol
Synonyms-
Exact Mass
413.3294 (neutral)    Calculate m/z:
FormulaC27H43NO2
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassSolanidines and alkaloid derivatives [ST0115]
PubChem CID12309793
InChIKeyJMSRDKIFVZVAMX-FZHOSMKISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H43NO2/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/h6,16-17,19-22,24-25,29-30H,5,7-15H2,1-4H3/t
16-,17-,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@H]([C@@H](C5CC[C@@H](C)CN=5)C)[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
437.16Topological Polar
Surface Area
52.82Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
123.97