Structure Database (LMSD)
Common Name
Scillirosidin
Systematic Name
6β-acetoxy-3β,8β,14β-trihydroxybufa-4,20,22-trienolide
Synonyms
LM ID
LMST01130002
Formula
Exact Mass
Calculate m/z
442.23554
Sum Composition
Status
Active
3D model of Scillirosidin
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)
GDCPHDCZAIPAOR-QXVHPVESSA-N
InChi (Click to copy)
InChI=1S/C26H34O6/c1-15(27)18-13-25(30)21(23(2)9-6-17(28)12-20(18)23)8-10-24(3)19(7-11-26(24,25)31)16-4-5-22(29)32-14-16/h4-5,12,14,17-19,21,28,30-31H,6-11,13H2,1-3H3/t17-,18-,19+,21+,23-,24+,25-,26+/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)C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
5
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
425.20
Topological Polar Surface Area
107.97
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
4.85
Molar Refractivity
119.55
Admin
Created at
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Updated at
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