Structure Database (LMSD)
Common Name
Pariposide B
Systematic Name
(25R)-spirost-6-ene-3β-ol-5α,8α-epidioxy-3-O-α-l-rhamnopyranosyl-(1-4)-α-L-Apiofuranosyl-(1 -2)- β-D-glucopyranoside
Synonyms
3D model of Pariposide B
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)
GQUYKBYGBHOYJR-PXDMJJKMSA-N
InChi (Click to copy)
InChI=1S/C44H68O18/c1-20-6-11-44(54-17-20)21(2)28-24(60-44)14-27-39(28,4)9-8-26-40(5)10-7-23(15-42(40)12-13-43(26,27)62-61-42)56-37-34(59-36-31(49)30(48)29(47)22(3)55-36)32(50)33(25(16-45)57-37)58-38-35(51)41(52,18-46)19-53-38/h12-13,20-38,45-52H,6-11,14-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38+,39+,40-,41+,42-,43-,44-/m1/s1
SMILES (Click to copy)
O([C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2C[C@@]34OO[C@]5([C@]6([H])C[C@@H]7O[C@@]8([C@@H](C)[C@@H]7[C@@]6(C)CC[C@]5([H])[C@@]3(C)CC2)CC[C@@H](C)CO8)C=C4)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)[C@H]1O)[C@H]1[C@H](O)[C@@](CO)(O)CO1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
62
Rings
11
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
797.94
Topological Polar Surface Area
268.63
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
18
logP
6.21
Molar Refractivity
219.96
Admin
Created at
15th Dec 2021
Updated at
15th Dec 2021