Structure Database (LMSD)

Common Name
22-iso-teinemine
Systematic Name
(22R,25S)-22,26-epiminocholest-5-en-3β,16α-diol
Synonyms
LM ID
LMST01150012
Status
Active
Exact Mass
Calculate m/z
415.345029
Formula
C27H45NO2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
IRRHFODGOMSPEE-FIRKVUNCSA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C1[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

References

Other Databases

PubChem CID
134249

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 439.80
Topological Polar Surface Area 52.49
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 2
logP 6.07
Molar Refractivity 123.97

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Created at
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Updated at
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