Structure Database (LMSD)
Common Name
Pandaroside A
Systematic Name
3β-[β-glucopyranosyl-(1-2)-β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-poriferast-16-ene-15,23-dione
Synonyms
3D model of Pandaroside A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QPUIFPMHOWTNLK-UVKPFFOZSA-N
InChi (Click to copy)
InChI=1S/C41H64O15/c1-7-21(17(2)3)24(43)14-18(4)26-29(45)30(46)27-22-9-8-19-15-20(10-12-40(19,5)23(22)11-13-41(26,27)6)53-39-36(33(49)32(48)35(55-39)37(51)52)56-38-34(50)31(47)28(44)25(16-42)54-38/h17-23,25,27-28,31-36,38-39,42,44-45,47-50H,7-16H2,1-6H3,(H,51,52)/t18-,19+,20+,21-,22-,23+,25-,27+,28-,31+,32+,33+,34-,35+,36-,38+,39-,40+,41-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)C([C@]([H])(C)CC(=O)[C@H](CC)C(C)C)=C(O)C(=O)[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](O)[C@@H](C(=O)O)O2)C1
References
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
6
Aromatic Rings
0
Rotatable Bonds
12
Van der Waals Molecular Volume
764.99
Topological Polar Surface Area
254.11
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
15
logP
5.44
Molar Refractivity
202.51
Admin
Created at
-
Updated at
9th Mar 2021