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Chemical ID: 4882334
Chemical ID:
4882334
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)OCCC(C)C
InChi [?]:
InChI=1/C31H40N2O6/c1-5-32(6-2)14-8-15-33-28(22-9-7-10-24(19-22)37-16-13-21(3)4)27(30(35)31(33)36)29(34)23-11-12-25-26(20-23)39-18-17-38-25/h7,9-12,19-21,28,35H,5-6,8,13-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,5,38,39,2,4,30,7,29,31,19,20,36,6,8,35,26,25,33,23,37,28,18,32,21,22,11,10,16,12,13,3,9,17,15,14,34,27,24/E:(1,2)(3,4)(5,6)/rA:39cCCNCCCCCNCCCCOOCOCCCCCCOCCOCCCCCCOCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;s10;s28;d29;s30;d31;d28s32;s32;s34;s35;s36;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1615 |
Area: | 808.968 |
Solvation: | -7.06272 |
Coulombic: | -72.0388 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.65 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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