Structure Database (LMSD)
Common Name
Kurilensoside I
Systematic Name
3β-(2-O-methyl-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
- (22E,24R)-3-O-(2-O-methyl-beta-D-xylopyranosyl)-24-O-[2-O-methyl-beta-D-xylopyranosyl-(1-5)-alpha-L-arabinofuranosyl]-5alpha-cholest-22-ene-3beta,4beta,6alpha,7alpha,8,15beta,24-heptaol
3D model of Kurilensoside I
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)
JLSBRWJFUJFKOK-ULDPRFGRSA-N
InChi (Click to copy)
InChI=1S/C44H74O19/c1-18(2)24(61-39-34(53)32(51)26(63-39)17-60-40-35(56-6)29(48)22(46)15-58-40)9-8-19(3)20-14-21(45)37-42(20,4)13-11-27-43(5)12-10-25(31(50)28(43)33(52)38(54)44(27,37)55)62-41-36(57-7)30(49)23(47)16-59-41/h8-9,18-41,45-55H,10-17H2,1-7H3/b9-8+/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43-,44+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](CO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6OC)O5)C(C)C)C[C@@H](O)[C@@]4([H])[C@]3(O)[C@H](O)[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
63
Rings
7
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
847.61
Topological Polar Surface Area
302.58
Hydrogen Bond Donors
11
Hydrogen Bond Acceptors
19
logP
4.21
Molar Refractivity
228.05
Admin
Created at
-
Updated at
16th Feb 2024