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Chemical ID: 4564703
Chemical ID:
4564703
Name [?]:
3-hydroxy-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5-(3,4,5-trimethoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3cc(c(c(c3)OC)OC)OC)CCCOC)O
InChi [?]:
InChI=1/C29H37NO8/c1-17(2)16-38-21-10-9-19(13-18(21)3)26(31)24-25(30(11-8-12-34-4)29(33)27(24)32)20-14-22(35-5)28(37-7)23(15-20)36-6/h9-10,13-15,17,25,32H,8,11-12,16H2,1-7H3
InChi Info:
AuxInfo=1/0/N:11,12,1,37,28,32,30,34,5,6,33,35,3,26,22,9,10,2,4,21,7,25,23,15,20,13,16,24,17,19,14,38,18,36,27,31,29,8/E:(1,2)(5,6)(14,15)(22,23)(35,36)/rA:38cCCCCCCCOCCCCCOCCCONCCCCCCCOCOCOCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s23;s31;s19;s33;s34;s35;s36;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H37NO8 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.71924 |
Area: | 806.927 |
Solvation: | -11.4539 |
Coulombic: | -78.3005 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 527.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 3.93 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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