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Chemical ID: 7019817
Chemical ID:
7019817
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3cc(c(c(c3)OC)OC)OC
InChi [?]:
InChI=1/C29H38N2O6/c1-8-30(9-2)13-10-14-31-25(20-16-22(35-5)28(37-7)23(17-20)36-6)24(27(33)29(31)34)26(32)21-15-18(3)11-12-19(21)4/h11-12,15-17,25,33H,8-10,13-14H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,5,25,24,33,37,35,2,4,7,21,22,6,8,19,31,27,20,23,26,18,30,28,11,10,16,12,29,13,3,9,17,15,14,32,36,34/E:(1,2)(5,6)(8,9)(16,17)(22,23)(35,36)/rA:37cCCNCCCCCNCCCCOOCOCCCCCCCCCCCCCCOCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s23;s20;s10;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s28;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9279 |
Area: | 762.595 |
Solvation: | -8.13699 |
Coulombic: | -69.8966 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.47 |
LogP (Chemaxon): | 0.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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