Structure Database (LMSD)
Common Name
Diospolysaponin A
Systematic Name
(23S,25R)-12α,14α,17α,23-tetrahydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside
Synonyms
3D model of Diospolysaponin A
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)
VFFHIACKVGDJGJ-TVRUCXRFSA-N
InChi (Click to copy)
InChI=1S/C39H62O16/c1-16-10-25(42)39(50-15-16)18(3)38(49)26(55-39)13-37(48)21-7-6-19-11-20(8-9-35(19,4)22(21)12-24(41)36(37,38)5)52-34-32(30(46)28(44)23(14-40)53-34)54-33-31(47)29(45)27(43)17(2)51-33/h6,16-18,20-34,40-49H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,22+,23-,24+,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,37-,38-,39+/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]3(O)[C@@H]([C@]4(OC[C@H](C)C[C@H]4O)O[C@H]3C[C@@]21O)C)[H]
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
8
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
722.38
Topological Polar Surface Area
265.96
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
16
logP
4.00
Molar Refractivity
196.94
Admin
Created at
-
Updated at
2nd Sep 2021