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Chemical ID: 4829074
Chemical ID:
4829074
Name [?]:
4-(4-benzyloxy-2-methyl-benzoyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)O)CCOC)O)OCc4ccccc4
InChi [?]:
InChI=1/C29H29NO7/c1-18-15-21(37-17-19-7-5-4-6-8-19)10-11-22(18)27(32)25-26(20-9-12-23(31)24(16-20)36-3)30(13-14-35-2)29(34)28(25)33/h4-12,15-16,26,31,33H,13-14,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,23,35,34,36,33,37,17,5,6,18,25,26,3,21,31,2,32,16,4,7,19,20,10,15,8,11,12,14,24,9,29,13,27,22,30/E:(5,6)(7,8)/rA:37cCCCCCCCCOCCCONCCCCCCCOCOCCOCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s14;s25;s26;s27;s11;s4;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H29NO7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4988 |
Area: | 749.73 |
Solvation: | -8.24444 |
Coulombic: | -83.2831 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 503.543 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.58 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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