Structure Database (LMSD)
Common Name
Scilliroside
Systematic Name
3-O-(β-D-glucopyranosyl)-6β-acetoxy-3β,8β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms
- Scillirosidin 3-O-glucoside
LM ID
LMST01130007
Formula
Exact Mass
Calculate m/z
604.288366
Sum Composition
Status
Curated
3D model of Scilliroside
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
String Representations
InChiKey (Click to copy)
QDGKTFOPMZQUSE-ZSMGSENVSA-N
InChi (Click to copy)
InChI=1S/C32H44O11/c1-16(34)19-13-31(39)23(8-10-30(3)20(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-21(19)29)42-28-27(38)26(37)25(36)22(14-33)43-28/h4-5,12,15,18-20,22-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19-,20+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3(O)C[C@@H](C(C)=O)C2=C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
6
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
560.59
Topological Polar Surface Area
189.19
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
11
logP
4.39
Molar Refractivity
155.23
Admin
Created at
-
Updated at
30th Aug 2021