Chemical ID: 3855627

COc1cc(cc(c1OC)OC)C2=NCC(=O)N(c3c2c4c(s3)CCC4)CC(=O)N5CCOCC5
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue