ChemDB: Chemical Search
Download
Chemical ID: 3855627
Chemical ID:
3855627
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2=NCC(=O)N(c3c2c4c(s3)CCC4)CC(=O)N5CCOCC5
InChi [?]:
InChI=1/C25H29N3O6S/c1-31-17-11-15(12-18(32-2)24(17)33-3)23-22-16-5-4-6-19(16)35-25(22)28(20(29)13-26-23)14-21(30)27-7-9-34-10-8-27/h11-12H,4-10,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,25,26,24,31,35,32,34,4,6,15,27,5,21,3,7,22,16,28,20,13,8,19,14,30,18,17,29,2,11,9,33,23/E:(1,2)(7,8)(9,10)(11,12)(17,18)(31,32)/rA:35nCOCCCCCCOCOCCNCCONCCCCSCCCCCONCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s14;s15;d16;s16;s18;s13d19;s20;d21;s19s22;s22;s24;s21s25;s18;s27;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29N3O6S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54014 |
Area: | 684.744 |
Solvation: | -9.57846 |
Coulombic: | -66.3558 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | -0.3 |
LogP (Chemaxon): | 0.58 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|