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Chemical ID: 4873409
Chemical ID:
4873409
Name [?]:
1-(3-diethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C29H36N2O6/c1-4-15-35-22-10-7-9-20(18-22)26-25(27(32)21-11-12-23-24(19-21)37-17-16-36-23)28(33)29(34)31(26)14-8-13-30(5-2)6-3/h7,9-12,18-19,26,33H,4-6,8,13-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,24,2,21,23,7,18,8,6,29,30,19,17,3,36,35,10,33,9,28,5,31,32,12,11,26,13,14,20,16,27,25,15,4,37,34/E:(2,3)(5,6)/rA:37cCCCOCCCCCCCCCCONCCCNCCCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s20;s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9827 |
Area: | 799.088 |
Solvation: | -6.99449 |
Coulombic: | -71.5751 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.606 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.57 |
LogP (Chemaxon): | -0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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