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Chemical ID: 5150720
Chemical ID:
5150720
Name [?]:
5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES [?]:
c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
InChi [?]:
InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,13,15,8,25,6,3,14,12,9,7,16,23,11,22,21,20,19,26,31,30,10,27,28,29,18,17,24/E:(1,2)(3,4)/rA:31cCCCCCCCCCOCCCCCCOOCCCCCOCOOOOOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s7s16;s14;s18;s19;s20;s21;s22;s19s23;s23;s25;s22;s21;s20;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22O10 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 4.96126 |
Area: | 616.776 |
Solvation: | -10.4581 |
Coulombic: | -129.985 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 434.393 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 10 |
XLogP: | -0.17 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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