Structure Database (LMSD)
Common Name
Pandaroside D
Systematic Name
3β-[β-glucopyranosyloxyuronic acid]-16-hydroxy-5α,14β-cholest-16-ene-15,23-dione
Synonyms
3D model of Pandaroside D
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)
CFFDFUDCYHFINU-HSSSCCAZSA-N
InChi (Click to copy)
InChI=1S/C33H50O10/c1-15(2)12-18(34)13-16(3)22-24(35)25(36)23-20-7-6-17-14-19(8-10-32(17,4)21(20)9-11-33(22,23)5)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h15-17,19-21,23,26-29,31,35,37-39H,6-14H2,1-5H3,(H,40,41)/t16-,17+,19+,20-,21+,23+,26+,27+,28-,29+,31-,32+,33-/m1/s1
SMILES (Click to copy)
O=C(O)[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1CC[C@]2([C@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@@]1(C(C(=C2[C@@H](CC(CC(C)C)=O)C)O)=O)[H])C)[H])[H])[H])C
References
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
5
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
595.00
Topological Polar Surface Area
172.89
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
10
logP
5.27
Molar Refractivity
157.66
Admin
Created at
-
Updated at
16th Feb 2024