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Chemical ID: 7029711
Chemical ID:
7029711
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethylphenyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C27H30N2O6/c1-2-18-3-5-19(6-4-18)24-23(25(30)20-7-8-21-22(17-20)35-16-15-34-21)26(31)27(32)29(24)10-9-28-11-13-33-14-12-28/h3-8,17,24,31H,2,9-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,4,8,5,7,27,28,16,15,18,22,19,21,34,33,31,3,6,26,29,30,10,9,24,11,12,17,14,25,23,13,20,35,32/E:(3,4)(5,6)(11,12)(13,14)/rA:35cCCCCCCCCCCCCONCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s17s21;s11;s10;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O6 |
All Atoms: | 65 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8558 |
Area: | 721.352 |
Solvation: | -7.178 |
Coulombic: | -72.2222 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 478.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.17 |
LogP (Chemaxon): | 0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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