ChemDB: Chemical Search
Download
Chemical ID: 6825888
Chemical ID:
6825888
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OCC=C)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C29H23NO7/c1-3-12-34-21-11-9-18(14-23(21)33-2)26-25-27(31)19-6-4-5-7-20(19)37-28(25)29(32)30(26)15-17-8-10-22-24(13-17)36-16-35-22/h3-11,13-14,26H,1,12,15-16H2,2H3
InChi Info:
AuxInfo=1/0/N:12,1,11,19,20,18,21,30,6,31,7,10,34,4,28,36,29,5,17,22,8,32,3,33,14,13,15,24,25,27,16,26,2,9,37,35,23/rA:37cCOCCCCCCOCCCCCCOCCCCCCOCCONCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s5;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23NO7 |
All Atoms: | 60 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.03215 |
Area: | 645.946 |
Solvation: | -8.1165 |
Coulombic: | -67.3271 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 497.495 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.35 |
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 |
---|