ChemDB: Chemical Search
Download
Chemical ID: 6597812
Chemical ID:
6597812
Name [?]:
None
SMILES [?]:
CC(C)(C)C(=O)COC(=O)c1c2ccccc2nc3c1CCC3=Cc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C27H25NO5/c1-27(2,3)23(29)14-31-26(30)24-18-6-4-5-7-20(18)28-25-17(9-10-19(24)25)12-16-8-11-21-22(13-16)33-15-32-21/h4-8,11-13H,9-10,14-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,15,13,16,26,22,21,27,24,30,7,32,25,23,12,20,17,28,29,5,11,19,9,2,18,6,10,8,33,31/E:(1,2,3)/rA:33nCCCCCOCOCOCCCCCCCNCCCCCCCCCCCCOCO/rB:s1;s2;s2;s2;d5;s5;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;d11s19;s20;s21;s19s22;w23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H25NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3207 |
Area: | 663.096 |
Solvation: | -5.25667 |
Coulombic: | -50.0751 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.33 |
LogP (Chemaxon): | 6.05 |
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 |
---|