Structure Database (LMSD)
Common Name
Novaeguinoside B
Systematic Name
(25R)-6α-(4-O-sulfonato-β-D-quinovopyranosyloxy)-3β-sulfoxy-5α-campest-9(11),22E-dien-26-oyl taurine
Synonyms
- (20R,22E,24R,25R)-6alpha-O-(4-O-sulfato-beta-D-quinovopyranosyl)-24-methyl-3beta-O-sulfato-5alpha-cholest-9(11),22-dien-26-oic acid (2-sulfethyl)amide
3D model of Novaeguinoside B
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)
IBYRZMBYRVJCEF-XXWGISQNSA-N
InChi (Click to copy)
InChI=1S/C36H59NO17S3/c1-19(21(3)33(40)37-15-16-50-55(41,42)43)7-8-20(2)25-9-10-26-24-18-29(52-34-31(39)30(38)32(22(4)51-34)54-57(47,48)49)28-17-23(53-56(44,45)46)11-13-36(28,6)27(24)12-14-35(25,26)5/h7-8,12,19-26,28-32,34,38-39H,9-11,13-18H2,1-6H3,(H,37,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b8-7+/t19-,20-,21-,22-,23+,24+,25-,26+,28-,29+,30-,31-,32-,34+,35-,36-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)[C@@H](C)C(NCCOS(=O)(=O)O)=O)CC[C@@]4([H])[C@]3([H])C[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@@H](C)O3)[C@@]2([H])C[C@@H](OS(=O)(=O)O)C1
References
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
5
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
777.60
Topological Polar Surface Area
280.89
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
18
logP
9.13
Molar Refractivity
206.07
Admin
Created at
-
Updated at
6th Jul 2020