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Chemical ID: 4856006
Chemical ID:
4856006
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-methoxyphenyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C27H30N2O7/c1-33-20-6-3-18(4-7-20)24-23(25(30)19-5-8-21-22(17-19)36-16-15-35-21)26(31)27(32)29(24)10-2-9-28-11-13-34-14-12-28/h3-8,17,24,31H,2,9-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,5,7,28,4,8,29,17,15,19,23,20,22,35,34,32,6,27,3,30,31,10,9,25,11,12,18,14,26,24,13,2,21,36,33/E:(3,4)(6,7)(11,12)(13,14)/rA:36cCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s9s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s11;s10;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.59707 |
Area: | 738.281 |
Solvation: | -8.85996 |
Coulombic: | -77.9461 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 494.536 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.54 |
LogP (Chemaxon): | -0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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