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Chemical ID: 4562015
Chemical ID:
4562015
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1OC)OC)C2C3=C(CC(CC3=O)c4ccccc4)Nc5ccccc5N2C(=O)CCC(=O)O
InChi [?]:
InChI=1/C32H32N2O7/c1-39-26-17-21(18-27(40-2)32(26)41-3)31-30-23(15-20(16-25(30)35)19-9-5-4-6-10-19)33-22-11-7-8-12-24(22)34(31)28(36)13-14-29(37)38/h4-12,17-18,20,31,33H,13-16H2,1-3H3,(H,37,38)
InChi Info:
AuxInfo=1/1/N:1,12,10,24,23,25,30,31,22,26,29,32,37,38,16,18,4,6,21,17,5,28,15,33,19,3,7,35,39,14,13,8,27,34,20,36,40,41,2,11,9/E:(1,2)(5,6)(9,10)(17,18)(26,27)(37,38)(39,40)/rA:41cCOCCCCCCOCOCCCCCCCCOCCCCCCNCCCCCCNCOCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;d14;s15;s16;s17;s14s18;d19;s17;s21;d22;s23;d24;d21s25;s15;s27;s28;d29;s30;d31;d28s32;s13s33;s34;d35;s35;s37;s38;d39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H32N2O7 |
All Atoms: | 41 |
Heavy Atoms: | 41 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0942 |
Area: | 762.858 |
Solvation: | -8.97723 |
Coulombic: | -81.7511 |
Bond Count [?]
All: | 45 |
Single: | 32 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 556.606 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 2.81 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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