Chemical ID: 4856006

COc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
Chemical ID:
4856006
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C27H30N2O7/c1-33-20-6-3-18(4-7-20)24-23(25(30)19-5-8-21-22(17-19)36-16-15-35-21)26(31)27(32)29(24)10-2-9-28-11-13-34-14-12-28/h3-8,17,24,31H,2,9-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,5,7,28,4,8,29,17,15,19,23,20,22,35,34,32,6,27,3,30,31,10,9,25,11,12,18,14,26,24,13,2,21,36,33/E:(3,4)(6,7)(11,12)(13,14)/rA:36cCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s11;s10;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H30N2O7
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:9.59707
Area:738.281
Solvation:-8.85996
Coulombic:-77.9461
Bond Count [?]
All:40
Single:31
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:494.536
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.54
LogP (Chemaxon):-0.94

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