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Chemical ID: 7022718
Chemical ID:
7022718
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-4-(4-methoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCC(C)C)CCN(C)C)O)OC
InChi [?]:
InChI=1/C29H38N2O6/c1-18(2)12-15-37-23-11-8-20(17-24(23)36-7)26-25(28(33)29(34)31(26)14-13-30(4)5)27(32)22-10-9-21(35-6)16-19(22)3/h8-11,16-18,26,33H,12-15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:28,29,1,33,34,37,23,17,5,6,18,26,31,30,25,3,21,27,2,16,4,7,19,20,10,15,8,11,12,32,14,9,35,13,36,22,24/E:(1,2)(4,5)/rA:37cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCNCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;s27;s27;s14;s30;s31;s32;s32;s11;s4;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4597 |
Area: | 783.026 |
Solvation: | -8.11599 |
Coulombic: | -70.3018 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.82 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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