Structure Database (LMSD)
Common Name
Tigogenin 3-O-alpha-L-rhamnopyranosyl(1->3)-beta-D -glalactopyranosyll(1->2)-Beta-D-glucopyranoside
Systematic Name
(25R)-5α-spirostan-3β-yl-α-L-rhamnopyranosyl(1->3)-β-D -glalactopyranosyll(1->2)-β-D-glucopyranoside
Synonyms
3D model of Tigogenin 3-O-alpha-L-rhamnopyranosyl(1->3)-beta-D -glalactopyranosyll(1->2)-Beta-D-glucopyranoside
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)
GVSGITAPQDRRJB-QOAJGUSZSA-N
InChi (Click to copy)
InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/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+,45-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@H](O)[C@@H](CO)O2)C1)CC[C@@H](C)CO6)C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
9
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
825.25
Topological Polar Surface Area
266.26
Hydrogen Bond Donors
9
Hydrogen Bond Acceptors
17
logP
6.30
Molar Refractivity
224.90
Admin
Created at
12th Jan 2022
Updated at
12th Jan 2022