Structure Database (LMSD)

Common Name
Solasodine
Systematic Name
(22R,25R)-spirosol-5-en-3β-ol
Synonyms
LM ID
LMST01150004
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)
KWVISVAMQJWJSZ-DXZIWIJNSA-N
InChi (Click to copy)
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/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]5[C@H](C)[C@@]6(CCC(C)CN6)O[C@H]5C[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

Wikipedia
Solasodine
PubChem CID
16061352

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 427.44
Topological Polar Surface Area 43.56
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.43
Molar Refractivity 121.78

Admin

Created at
-
Updated at
-