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Chemical ID: 7017576
Chemical ID:
7017576
Name [?]:
1-benzyl-4-(3-butoxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)Cc4ccccc4)O
InChi [?]:
InChI=1/C30H31NO6/c1-3-5-16-37-23-13-9-12-22(17-23)28(33)26-27(21-14-15-24(32)25(18-21)36-4-2)31(30(35)29(26)34)19-20-10-7-6-8-11-20/h6-15,17-18,27,32,34H,3-5,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,27,3,34,33,35,8,32,36,9,7,21,22,4,11,25,30,31,20,10,6,23,24,14,19,12,15,16,18,29,13,37,17,26,5/E:(7,8)(10,11)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;s23;s18;s30;s31;d32;s33;d34;d31s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31NO6 |
All Atoms: | 68 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2461 |
Area: | 770.592 |
Solvation: | -8.01869 |
Coulombic: | -75.1252 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.57 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 6.11 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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