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Chemical ID: 7022724
Chemical ID:
7022724
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-4-(4-isopropoxy-2-methyl-benzoyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCC(C)C)CCN(C)C)O)OC(C)C
InChi [?]:
InChI=1/C31H42N2O6/c1-19(2)13-16-38-25-12-9-22(18-26(25)37-8)28-27(30(35)31(36)33(28)15-14-32(6)7)29(34)24-11-10-23(17-21(24)5)39-20(3)4/h9-12,17-20,28,35H,13-16H2,1-8H3
InChi Info:
AuxInfo=1/0/N:28,29,38,39,1,33,34,23,17,5,6,18,26,31,30,25,3,21,27,37,2,16,4,7,19,20,10,15,8,11,12,32,14,9,35,13,22,24,36/E:(1,2)(3,4)(6,7)/rA:39cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCNCCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;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;s32;s11;s4;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7705 |
Area: | 828.26 |
Solvation: | -7.93601 |
Coulombic: | -70.8432 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.71 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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