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Chemical ID: 7018755
Chemical ID:
7018755
Name [?]:
1-(3-dimethylaminopropyl)-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-isopentyloxy-3-methoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OCCC(C)C)CCCN(C)C)O)C
InChi [?]:
InChI=1/C30H40N2O5/c1-19(2)13-16-37-24-12-11-22(18-25(24)36-7)27-26(28(33)23-17-20(3)9-10-21(23)4)29(34)30(35)32(27)15-8-14-31(5)6/h9-12,17-19,27,34H,8,13-16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:28,29,1,37,34,35,23,31,3,4,17,18,26,32,30,25,7,21,27,2,5,16,6,19,20,10,15,8,11,12,33,14,9,36,13,22,24/E:(1,2)(5,6)/rA:37cCCCCCCCCOCCCONCCCCCCCOCOCCCCCCCCNCCOC/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;s33;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 77 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7816 |
Area: | 788.843 |
Solvation: | -6.93944 |
Coulombic: | -63.7259 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.7 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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