Structure Database (LMSD)

Common Name
25-iso-etioline
Systematic Name
(25R)-22,26-iminocholesta-5,22(N)-dien-3β,16β-diol
Synonyms
LM ID
LMST01150011
Formula
C27H43NO2
Exact Mass
Calculate m/z
413.329379
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Solanidines and alkaloid derivatives [ST0115]

String Representations

InChiKey (Click to copy)
JMSRDKIFVZVAMX-FZHOSMKISA-N
InChi (Click to copy)
InChI=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/t16-,17-,19+,20-,21+,22+,24-,25+,26+,27+/m1/s1
SMILES (Click to copy)
C1[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

Other Databases

CHEBI ID
185563
PubChem CID
12309793

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 437.16
Topological Polar Surface Area 52.82
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.26
Molar Refractivity 123.97

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Created at
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Updated at
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