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Chemical ID: 3968195
Chemical ID:
3968195
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)O)OCO4
InChi [?]:
InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,4,6,15,18,26,29,5,14,19,21,16,17,3,7,13,22,20,8,23,27,24,2,11,9,25,30,28/E:(1,2)(4,5)(16,17)(25,26)/rA:30cCOCCCCCCOCOCCCCCCCCCCCCOOCOOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s16;d17;d14s18;s19;s20;s13s21;s22;d23;s23;s21s25;s20;s17;s28;s16s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.94981 |
Area: | 569.556 |
Solvation: | -10.2891 |
Coulombic: | -70.518 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.5 |
LogP (Chemaxon): | 1.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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