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Chemical ID: 7014976
Chemical ID:
7014976
Name [?]:
1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCC(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C30H40N2O6/c1-7-37-23-11-8-10-22(18-23)28(33)26-27(32(30(35)29(26)34)16-9-15-31(4)5)21-12-13-24(25(19-21)36-6)38-17-14-20(2)3/h8,10-13,18-20,27,34H,7,9,14-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,30,31,36,37,25,2,6,33,7,5,19,20,28,34,32,27,9,23,29,18,8,4,21,22,12,17,10,13,14,35,16,11,38,15,24,3,26/E:(2,3)(4,5)/rA:38cCCOCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s28;s29;s29;s16;s32;s33;s34;s35;s35;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6369 |
Area: | 833.802 |
Solvation: | -9.20815 |
Coulombic: | -69.1667 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.17 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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