Chemical ID: 4804828

COc1cc(cc(c1OC)OC)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccccc5Cl
Chemical ID:
4804828
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3c(=O)c4ccccc4oc3C(=O)N2Cc5ccccc5Cl
InChi [?]:
InChI=1/C27H22ClNO6/c1-32-20-12-16(13-21(33-2)25(20)34-3)23-22-24(30)17-9-5-7-11-19(17)35-26(22)27(31)29(23)14-15-8-4-6-10-18(15)28/h4-13,23H,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,31,19,32,20,30,18,33,21,4,6,28,29,5,17,34,22,3,7,14,13,15,8,24,25,35,27,16,26,2,11,9,23/E:(1,2)(12,13)(20,21)(32,33)/rA:35cCOCCCCCCOCOCCCCOCCCCCCOCCONCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H22ClNO6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.02816
Area:660.125
Solvation:-7.47496
Coulombic:-58.2241
Bond Count [?]
All:39
Single:27
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:491.919
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.1
LogP (Chemaxon):4.19

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