Chemical ID: 6045576

c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)N=[N+]=[N-]
Chemical ID:
6045576
Name [?]:
3-(4-azidophenyl)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-propan-1-one
SMILES [?]:
c1cc(ccc1CCC(=O)c2c(cc(cc2OC3C(C(C(C(O3)CO)O)O)O)O)O)N=[N+]=[N-]
InChi [?]:
InChI=1/C21H23N3O9/c22-24-23-11-4-1-10(2-5-11)3-6-13(27)17-14(28)7-12(26)8-15(17)32-21-20(31)19(30)18(29)16(9-25)33-21/h1-2,4-5,7-8,16,18-21,25-26,28-31H,3,6,9H2
InChi Info:
AuxInfo=1/0/N:1,5,7,2,4,8,13,15,24,6,3,14,9,12,16,22,11,21,20,19,18,33,31,32,25,29,10,30,26,27,28,17,23/E:(1,2)(4,5)/CRV:24.5/rA:33cCCCCCCCCCOCCCCCCOCCCCCOCOOOOOONN+N-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;s20;s21;s18s22;s22;s24;s21;s20;s19;s14;s12;s3;d31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H23N3O9
All Atoms:33
Heavy Atoms:33
Chiral Atoms:5
ZAP Information [?]
Total:3.36213
Area:669.6
Solvation:-13.3779
Coulombic:-130.441
Bond Count [?]
All:35
Single:26
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:461.422
H-Bond Donors:6
H-Bond Acceptors:12
XLogP:-0.05
LogP (Chemaxon):0.0

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