Structure Database (LMSD)
Common Name
Kurilensoside J
Systematic Name
3β-(2-O-3β-(2-O-methyl-β-D-xylopyranosyloxy)-24S-(α-L-arabinofuranosyloxy)-5α-cholestan-4β,6β,15α-triol-β-D-xylopyranosyloxy)-24R-[2-O-methyl-β-D-xylopyranosyl-(1-5)-α-L-arabinofuranosyloxy]-5α-cholest-22E-en-4β,6α,7α,8,15β-pentol
Synonyms
- (24S)-3-O-(2-O-methyl-beta-D-xylopyranosyl)-24-O-(alpha-L-arabinofuranosyl)-5alpha-cholestane-3beta,4beta,6beta,15alpha,24-pentaol
3D model of Kurilensoside J
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
KHUZIKFEVDFTLS-HCBRJGQTSA-N
InChi (Click to copy)
InChI=1S/C37H64O14/c1-16(2)22(49-33-29(44)28(43)32(45)51-33)8-7-17(3)18-13-19(38)31-35(18,4)12-10-24-36(5)11-9-23(27(42)25(36)20(39)14-37(24,31)46)50-34-30(47-6)26(41)21(40)15-48-34/h16-34,38-46H,7-15H2,1-6H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+,35-,36-,37+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O5)C(C)C)C[C@H](O)[C@@]4([H])[C@]3(O)C[C@@H](O)[C@@]2([H])[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
6
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
697.56
Topological Polar Surface Area
232.36
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
14
logP
4.30
Molar Refractivity
186.93
Admin
Created at
-
Updated at
13th Sep 2021