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Chemical ID: 5012800
Chemical ID:
5012800
Name [?]:
[2-[[2-acetoxy-3-[(2-acetoxy-5-methyl-phenyl)methyl]-5-chloro-phenyl]methyl]-4-methyl-phenyl] acetate
SMILES [?]:
Cc1ccc(c(c1)Cc2cc(cc(c2OC(=O)C)Cc3cc(ccc3OC(=O)C)C)Cl)OC(=O)C
InChi [?]:
InChI=1/C28H27ClO6/c1-16-6-8-26(33-18(3)30)21(10-16)12-23-14-25(29)15-24(28(23)35-20(5)32)13-22-11-17(2)7-9-27(22)34-19(4)31/h6-11,14-15H,12-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,30,35,29,18,3,23,4,24,7,21,8,19,10,12,2,22,33,27,16,6,20,9,13,11,5,25,14,31,34,28,17,32,26,15/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(23,24)(26,27)(30,31)(33,34)/rA:35nCCCCCCCCCCCCCCOCOCCCCCCCCOCOCCClOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;d16;s16;s13;s19;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s22;s11;s5;s32;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27ClO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9583 |
Area: | 677.732 |
Solvation: | -3.985 |
Coulombic: | -54.4188 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 494.963 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 6.38 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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