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
Classification
References
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
Other Databases
PubChem CID
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