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Chemical ID: 7018829
Chemical ID:
7018829
Name [?]:
5-(4-benzyloxy-3-methoxy-phenyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCc4ccccc4)CCCOC)O)C
InChi [?]:
InChI=1/C31H33NO6/c1-20-11-12-21(2)24(17-20)29(33)27-28(32(15-8-16-36-3)31(35)30(27)34)23-13-14-25(26(18-23)37-4)38-19-22-9-6-5-7-10-22/h5-7,9-14,17-18,28,34H,8,15-16,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,36,23,29,28,30,33,27,31,3,4,17,18,32,34,7,21,25,2,5,26,16,6,19,20,10,15,8,11,12,14,9,37,13,35,22,24/E:(6,7)(9,10)/rA:38cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s14;s32;s33;s34;s35;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H33NO6 |
All Atoms: | 71 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9926 |
Area: | 781.986 |
Solvation: | -8.5571 |
Coulombic: | -67.0526 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 515.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.51 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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