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Chemical ID: 4856423
Chemical ID:
4856423
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(4-ethoxyphenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C28H32N2O7/c1-2-35-21-7-4-19(5-8-21)25-24(26(31)20-6-9-22-23(18-20)37-17-16-36-22)27(32)28(33)30(25)11-3-10-29-12-14-34-15-13-29/h4-9,18,25,32H,2-3,10-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,6,8,29,5,9,30,18,16,20,24,21,23,36,35,33,7,28,4,31,32,11,10,26,12,13,19,15,27,25,14,22,3,37,34/E:(4,5)(7,8)(12,13)(14,15)/rA:37cCCOCCCCCCCCCCONCCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;s18;s19;s20;s21;s22;s19s23;s12;s11;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N2O7 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3883 |
Area: | 767.378 |
Solvation: | -8.79613 |
Coulombic: | -78.2148 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 508.563 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.97 |
LogP (Chemaxon): | -0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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