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Chemical ID: 3966105
Chemical ID:
3966105
Name [?]:
None
SMILES [?]:
CC(=O)NC1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC
InChi [?]:
InChI=1/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,29,27,25,7,21,6,20,9,16,2,8,14,15,5,17,19,10,13,11,12,4,3,18,22,28,26,24/rA:29cCCONCCCCCCCCCCCCCOCCCOCOCOCOC/rB:s1;d2;s2;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s13;s5s14;d15;s16;d17;s17;d19;d14s20;s19;s22;s12;s24;s11;s26;s10;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.05285 |
Area: | 580.838 |
Solvation: | -8.46811 |
Coulombic: | -57.7324 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.49 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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