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Chemical ID: 7014933
Chemical ID:
7014933
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(3-methoxybenzoyl)-5-(3-methoxy-4-pentoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-7-8-17-37-23-14-13-20(19-24(23)36-5)26-25(27(32)21-11-9-12-22(18-21)35-4)28(33)29(34)31(26)16-10-15-30(2)3/h9,11-14,18-19,26,33H,6-8,10,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,25,26,37,14,2,3,4,32,22,31,33,9,8,23,21,5,35,11,10,30,34,7,12,16,15,28,17,18,24,20,29,27,19,36,13,6/E:(2,3)/rA:37cCCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s24;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2419 |
Area: | 819.123 |
Solvation: | -9.2362 |
Coulombic: | -69.0066 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.81 |
LogP (Chemaxon): | 0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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