Structure Database (LMSD)
Common Name
Macrolactin Q
Systematic Name
7R-β-D-glucopyranosyl-13R,15S-dihydroxy-2Z,4E,8E,10Z,16E,18Z,23S-tetracosahexenyl-23-olide
Synonyms
3D model of Macrolactin Q
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
NDMBRILKNZCXKI-FMXHHGLWSA-N
InChi (Click to copy)
InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C[C@@H]1CCC/C=C\C=C\[C@@H](C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O
References
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
2
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
572.26
Topological Polar Surface Area
170.28
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
10
logP
4.38
Molar Refractivity
153.85
Admin
Created at
11th May 2020
Updated at
2nd Feb 2021