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Chemical ID: 5687118
Chemical ID:
5687118
Name [?]:
4-[hydroxy-(4-isobutoxy-3-methyl-phenyl)-methylene]-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=C2C(N(C(=O)C2=O)CCCOC)c3cc(c(c(c3)OC)OC)OC)O
InChi [?]:
InChI=1/C29H37NO8/c1-17(2)16-38-21-10-9-19(13-18(21)3)26(31)24-25(30(11-8-12-34-4)29(33)27(24)32)20-14-22(35-5)28(37-7)23(15-20)36-6/h9-10,13-15,17,25,31H,8,11-12,16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:11,12,1,25,33,37,35,22,5,6,21,23,3,31,27,9,10,2,4,26,7,30,28,14,15,13,19,29,17,16,38,20,18,24,32,36,34,8/E:(1,2)(5,6)(14,15)(22,23)(35,36)/rA:38cCCCCCCCOCCCCCCCNCOCOCCCOCCCCCCCOCOCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;w13;s14;s15;s16;d17;s14s17;d19;s16;s21;s22;s23;s24;s15;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s28;s36;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37NO8 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.54425 |
Area: | 730.308 |
Solvation: | -10.7134 |
Coulombic: | -79.6476 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 527.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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