Structure Database (LMSD)
Common Name
Pariposide A
Systematic Name
(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
3D model of Pariposide 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)
YNGKHNOQSPLFRE-UZZXZPFFSA-N
InChi (Click to copy)
InChI=1S/C39H60O14/c1-18-6-11-39(46-17-18)19(2)26-22(51-39)14-25-35(26,4)9-8-24-36(5)10-7-21(15-37(36)12-13-38(24,25)53-52-37)48-34-32(30(44)28(42)23(16-40)49-34)50-33-31(45)29(43)27(41)20(3)47-33/h12-13,18-34,40-45H,6-11,14-17H2,1-5H3/t18-,19+,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)
C1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C[C@@]23OO[C@]4([C@]5([H])C[C@@H]6O[C@@]7([C@@H](C)[C@@H]6[C@@]5(C)CC[C@]4([H])[C@@]2(C)C1)CC[C@@H](C)CO7)C=C3
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
10
Aromatic Rings
Rotatable Bonds
5
Van der Waals Molecular Volume
688.64
Topological Polar Surface Area
207.64
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
14
logP
6.32
Molar Refractivity
190.80
Admin
Created at
15th Dec 2021
Updated at
15th Dec 2021