ChemDB: Chemical Search
Download
Chemical ID: 4561531
Chemical ID:
4561531
Name [?]:
None
SMILES [?]:
CCCCCC(=O)N1c2ccccc2NC3=C(C1c4cc(c(c(c4)OC)OC)OC)C(=O)CC(C3)c5ccccc5
InChi [?]:
InChI=1/C34H38N2O5/c1-5-6-8-17-31(38)36-27-16-12-11-15-25(27)35-26-18-23(22-13-9-7-10-14-22)19-28(37)32(26)33(36)24-20-29(39-2)34(41-4)30(21-24)40-3/h7,9-16,20-21,23,33,35H,5-6,8,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,30,28,2,3,39,4,38,40,12,11,37,41,13,10,5,35,33,24,20,36,34,19,14,16,9,31,23,21,6,17,18,22,15,8,32,7,25,29,27/E:(2,3)(9,10)(13,14)(20,21)(29,30)(39,40)/rA:41cCCCCCCONCCCCCCNCCCCCCCCCOCOCOCCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;d16;s8s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s21;s29;s17;d31;s31;s33;s16s34;s34;s36;d37;s38;d39;d36s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H38N2O5 |
All Atoms: | 41 |
Heavy Atoms: | 41 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7611 |
Area: | 788.473 |
Solvation: | -7.95067 |
Coulombic: | -58.1265 |
Bond Count [?]
All: | 45 |
Single: | 33 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 554.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.4 |
LogP (Chemaxon): | 5.07 |
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 |
---|