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Chemical ID: 7022826
Chemical ID:
7022826
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-2-methyl-benzoyl)-5-(3-methoxy-4-pentoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OC
InChi [?]:
InChI=1/C29H38N2O6/c1-7-8-9-16-37-23-13-10-20(18-24(23)36-6)26-25(28(33)29(34)31(26)15-14-30(3)4)27(32)22-12-11-21(35-5)17-19(22)2/h10-13,17-18,26,33H,7-9,14-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,35,24,25,37,14,2,3,4,9,31,30,8,22,21,5,33,11,34,10,32,29,7,12,16,15,27,17,18,23,20,28,26,19,36,13,6/E:(3,4)/rA:37cCCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s34;s32;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3065 |
Area: | 783.564 |
Solvation: | -8.28265 |
Coulombic: | -70.1312 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.88 |
LogP (Chemaxon): | 1.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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