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Chemical ID: 6045576
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
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Experimental Annotations
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Descriptor Annotations
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