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Chemical ID: 5241441
Chemical ID:
5241441
Name [?]:
1-[1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-naphthyl]ethanone
SMILES [?]:
Cc1cc2cc(cc(c2c(c1C(=O)C)O)OC3C(C(C(C(O3)CO)O)O)O)O
InChi [?]:
InChI=1/C19H22O9/c1-7-3-9-4-10(22)5-11(14(9)16(24)13(7)8(2)21)27-19-18(26)17(25)15(23)12(6-20)28-19/h3-5,12,15,17-20,22-26H,6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,3,5,7,23,2,12,4,6,8,21,11,9,20,10,19,18,17,24,13,28,25,15,26,27,16,22/rA:28cCCCCCCCCCCCCOCOOCCCCCOCOOOOO/rB:s1;s2;d3;s4;d5;s6;d7;s4s8;d9;d2s10;s11;d12;s12;s10;s8;s16;s17;s18;s19;s20;s17s21;s21;s23;s20;s19;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O9 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 3.90431 |
Area: | 560.2 |
Solvation: | -10.1007 |
Coulombic: | -121.571 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.373 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 9 |
XLogP: | 0.62 |
LogP (Chemaxon): | 1.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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