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Chemical ID: 7030037
Chemical ID:
7030037
Name [?]:
5-(2,5-dimethoxyphenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(c(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc5c(c4)OCCO5)OC
InChi [?]:
InChI=1/C27H24N2O7/c1-33-18-6-8-20(34-2)19(13-18)24-23(25(30)17-5-7-21-22(12-17)36-11-10-35-21)26(31)27(32)29(24)15-16-4-3-9-28-14-16/h3-9,12-14,24,31H,10-11,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,18,17,26,4,27,5,19,33,32,30,8,21,15,16,25,3,7,6,28,29,10,9,23,11,12,20,14,24,22,13,2,35,34,31/rA:36cCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;s9s12;s14;s15;s16;d17;s18;d19;d16s20;s11;s10;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;s6;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24N2O7 |
All Atoms: | 60 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.07854 |
Area: | 684.633 |
Solvation: | -8.03727 |
Coulombic: | -77.2463 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.11 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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