Structure Database (LMSD)
Common Name
18-deoxy-21-oxo-deacetyl-19,20-epoxycytochalasin N
Systematic Name
Synonyms
3D model of 18-deoxy-21-oxo-deacetyl-19,20-epoxycytochalasin N
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)
OTCGMUXCJDAGIF-IIDIGJSOSA-N
InChi (Click to copy)
InChI=1S/C28H35NO6/c1-14-9-8-12-17-23(31)27(4)26(3,35-27)22-18(13-16-10-6-5-7-11-16)29-25(33)28(17,22)24(32)21-20(34-21)15(2)19(14)30/h5-8,10-12,14-15,17-23,30-31H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15+,17-,18-,19+,20+,21-,22+,23-,26+,27-,28-/m0/s1
SMILES (Click to copy)
[C@@]12(O[C@@]1(C)[C@@H](O)[C@]1([H])C=CC[C@H](C)[C@@H](O)[C@@H](C)[C@H]3O[C@@H]3C(=O)[C@@]31C(=O)N[C@@H](CC1C=CC=CC=1)[C@]23[H])C
Calculated Physicochemical Properties
Heavy Atoms
35
Rings
6
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
455.80
Topological Polar Surface Area
111.69
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
7
logP
3.80
Molar Refractivity
130.74
Admin
Created at
17th Dec 2020
Updated at
17th Dec 2020