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Chemical ID: 7033955
Chemical ID:
7033955
Name [?]:
1-(3-dimethylaminopropyl)-4-(4-ethoxybenzoyl)-5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCCC(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C31H42N2O6/c1-7-37-24-13-10-22(11-14-24)29(34)27-28(33(31(36)30(27)35)18-9-17-32(5)6)23-12-15-25(26(20-23)38-8-2)39-19-16-21(3)4/h10-15,20-21,28,35H,7-9,16-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,31,32,37,38,2,25,34,6,8,19,5,9,20,29,35,33,28,23,30,7,18,4,21,22,12,17,10,13,14,36,16,11,39,15,3,24,27/E:(3,4)(5,6)(10,11)(13,14)/rA:39cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;s29;s30;s30;s16;s33;s34;s35;s36;s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7201 |
Area: | 860.54 |
Solvation: | -8.79343 |
Coulombic: | -69.7309 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.59 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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