Structure Database (LMSD)
Common Name
Macrolactin O
Systematic Name
7R-β-D-glucopyranosyl-15-oxo-13R-hydroxy-2Z,4E,8E,10Z,16E,18E,23S-tetracosahexenyl-23-olide
Synonyms
3D model of Macrolactin O
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)
DNHDESCWXZDXMN-GXNIMRGBSA-N
InChi (Click to copy)
InChI=1S/C30H42O10/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/h2,4-6,8-12,14,16,18,21,23-25,27-31,33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2+,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,23+,24-,25-,27-,28+,29-,30-/m1/s1
SMILES (Click to copy)
C1=CC[C@H](O)CC(=O)C=CC=CCCC[C@@H](C)OC(=O)C=CC=CC[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
2
Aromatic Rings
0
Rotatable Bonds
3
Van der Waals Molecular Volume
569.62
Topological Polar Surface Area
167.12
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
10
logP
4.30
Molar Refractivity
152.34
Admin
Created at
11th May 2020
Updated at
11th May 2020