Chemical ID: 4567422

CCOc1ccc(cc1OCC)c2c3cc(ccc3n4c2-c5cc(c(cc5CC4)OCC)OCC)O
Chemical ID:
4567422
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1OCC)c2c3cc(ccc3n4c2-c5cc(c(cc5CC4)OCC)OCC)O
InChi [?]:
InChI=1/C30H33NO5/c1-5-33-25-12-9-20(16-26(25)34-6-2)29-23-17-21(32)10-11-24(23)31-14-13-19-15-27(35-7-3)28(36-8-4)18-22(19)30(29)31/h9-12,15-18,32H,5-8,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,32,35,2,11,31,34,6,17,18,5,28,29,26,8,15,23,27,7,16,22,14,19,4,9,25,24,13,21,20,36,3,10,30,33/rA:36nCCOCCCCCCOCCCCCCCCCNCCCCCCCCCOCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s16;d17;d14s18;s19;d13s20;s21;s22;d23;s24;d25;d22s26;s27;s20s28;s25;s30;s31;s24;s33;s34;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H33NO5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:9.0935
Area:707.866
Solvation:-8.60314
Coulombic:-51.2687
Bond Count [?]
All:40
Single:30
Double:10
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:487.587
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.55
LogP (Chemaxon):5.88

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