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Chemical ID: 7018827
Chemical ID:
7018827
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCC(C)C)CCCOC)O)C
InChi [?]:
InChI=1/C29H37NO6/c1-18(2)12-15-36-23-11-10-21(17-24(23)35-6)26-25(27(31)22-16-19(3)8-9-20(22)4)28(32)29(33)30(26)13-7-14-34-5/h8-11,16-18,26,32H,7,12-15H2,1-6H3
InChi Info:
AuxInfo=1/0/N:28,29,1,36,34,23,31,3,4,17,18,26,30,32,25,7,21,27,2,5,16,6,19,20,10,15,8,11,12,14,9,35,13,33,22,24/E:(1,2)/rA:36cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCOCOC/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;s27;s27;s14;s30;s31;s32;s33;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37NO6 |
All Atoms: | 73 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1865 |
Area: | 768.165 |
Solvation: | -8.01762 |
Coulombic: | -66.3671 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.607 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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