Structure Database (LMSD)
Common Name
Shatavarin IX
Systematic Name
3-O-{[β-d-glucopyranosyl(1-2)][β-d-glucopyranosyl(1-4)]-β-d-glucopyranosyl}-(25S)-5β-spirostan-3β-ol
Synonyms
3D model of Shatavarin IX
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)
OIFAMCXLOMUUDR-MHNXLVLQSA-N
InChi (Click to copy)
InChI=1S/C45H74O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-36(54)34(52)32(50)28(16-47)59-41)37(55)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h19-42,46-55H,5-18H2,1-4H3/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+/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@@]3([H])CC[C@@]4([H])[C@]5([H])C[C@@H]6O[C@@]7([C@@H](C)[C@@H]6[C@@]5(C)CC[C@]4([H])[C@@]3(C)CC2)CC[C@@H](CO7)C)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H]([C@@H](CO)O2)O)[C@H]1O
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
9
Aromatic Rings
Rotatable Bonds
9
Van der Waals Molecular Volume
834.04
Topological Polar Surface Area
286.49
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
18
logP
5.56
Molar Refractivity
226.80
Admin
Created at
13th Aug 2024
Updated at
13th Aug 2024