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Chemical ID: 4816768
Chemical ID:
4816768
Name [?]:
methyl 4-[2-hydroxy-3-[4-[2-hydroxy-3-(4-methoxycarbonylphenoxy)-propyl]piperazin-1-yl]-propoxy]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)OCC(CN2CCN(CC2)CC(COc3ccc(cc3)C(=O)OC)O)O
InChi [?]:
InChI=1/C26H34N2O8/c1-33-25(31)19-3-7-23(8-4-19)35-17-21(29)15-27-11-13-28(14-12-27)16-22(30)18-36-24-9-5-20(6-10-24)26(32)34-2/h3-10,21-22,29-30H,11-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,6,10,27,29,7,9,26,30,16,20,17,19,14,21,12,23,5,28,13,22,8,25,3,31,15,18,36,35,4,32,2,33,11,24/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/rA:36cCOCOCCCCCCOCCCNCCNCCCCCOCCCCCCCOOCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;s23;s24;s25;d26;s27;d28;d25s29;s28;d31;s31;s33;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N2O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.92692 |
Area: | 810.51 |
Solvation: | -10.3358 |
Coulombic: | -95.4989 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.557 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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