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Chemical ID: 7213101
Chemical ID:
7213101
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2CC(=O)C3C(N(c4ccccc4NC3=C2)C(=O)C5CC5)c6ccc(c(c6)OC)OC
InChi [?]:
InChI=1/C35H38N2O4/c1-35(2,3)25-15-12-21(13-16-25)24-18-27-32(29(38)19-24)33(23-14-17-30(40-4)31(20-23)41-5)37(34(39)22-10-11-22)28-9-7-6-8-26(28)36-27/h6-9,12-18,20,22,24,32-33,36H,10-11,19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,41,39,21,20,22,19,30,31,7,9,33,6,10,34,26,12,37,8,29,32,11,5,23,25,18,13,35,36,15,16,27,2,24,17,14,28,40,38/E:(1,2,3)(10,11)(12,13)(15,16)/rA:41cCCCCCCCCCCCCCOCCNCCCCCCNCCCOCCCCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s15s24;s11d25;s17;d27;s27;s29;s29s30;s16;s32;d33;s34;d35;d32s36;s36;s38;s35;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C35H38N2O4 |
All Atoms: | 79 |
Heavy Atoms: | 41 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.9479 |
Area: | 731.818 |
Solvation: | -7.34753 |
Coulombic: | -49.4244 |
Bond Count [?]
All: | 46 |
Single: | 34 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 550.687 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.83 |
LogP (Chemaxon): | 5.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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