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Chemical ID: 6500635
Chemical ID:
6500635
Name [?]:
None
SMILES [?]:
CCOC(=O)C1=C(C2C3C(C1(C4C2C(=O)N(C4=O)c5ccc(cc5)C(=O)O)C)C(=O)N(C3=O)c6ccc(cc6)C(=O)O)C
InChi [?]:
InChI=1/C31H26N2O10/c1-4-43-30(42)21-13(2)18-19-22(26(36)32(24(19)34)16-9-5-14(6-10-16)28(38)39)31(21,3)23-20(18)25(35)33(27(23)37)17-11-7-15(8-12-17)29(40)41/h5-12,18-20,22-23H,4H2,1-3H3,(H,38,39)(H,40,41)
InChi Info:
AuxInfo=1/1/N:1,43,28,2,21,23,36,38,20,24,35,39,7,22,37,19,34,8,13,9,6,12,10,14,32,17,29,25,40,4,11,16,31,15,33,18,30,26,27,41,42,5,3/E:(5,6,7,8)(9,10,11,12)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)(32,33)(34,35)(36,37)(38,39,40,41)/gE:(1,2)/rA:43cCCOCOCCCCCCCCCONCOCCCCCCCOOCCONCOCCCCCCCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;s6s10;s11;s8s12;s13;d14;s14;s12s16;d17;s16;s19;d20;s21;d22;d19s23;s22;d25;s25;s11;s10;d29;s29;s9s31;d32;s31;s34;d35;s36;d37;d34s38;s37;d40;s40;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O10 |
All Atoms: | 43 |
Heavy Atoms: | 43 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.48856 |
Area: | 608.143 |
Solvation: | -6.71501 |
Coulombic: | -114.074 |
Bond Count [?]
All: | 48 |
Single: | 34 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 586.546 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 0.63 |
LogP (Chemaxon): | 1.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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