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Chemical ID: 4910846
Chemical ID:
4910846
Name [?]:
None
SMILES [?]:
CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2CNC(=O)C(=O)C)C#N)C(=O)C(=C(C5=O)OC)C)OC
InChi [?]:
InChI=1/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)
InChi Info:
AuxInfo=1/1/N:1,39,28,18,41,38,15,10,29,22,2,33,26,7,14,16,11,19,21,6,13,12,8,31,4,35,3,34,24,30,23,17,20,27,9,32,5,36,25,40,37/rA:41cCCCCOCCCOCCCCCCCNCCNCCNCOCOCCNCOCCCOOCCOC/rB:s1;d2;s3;d4;s4;d6;s2s7;d8;s7;s10;s11;s12;d13;s14;s15;s12s16;s17;s16;s11s19;s6s20;s21;s22;s23;d24;s24;d26;s26;s19;t29;s14;d31;s31;d33;s13s34;d35;s34;s37;s33;s3;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N4O8 |
All Atoms: | 41 |
Heavy Atoms: | 41 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 9.42299 |
Area: | 709.477 |
Solvation: | -8.31393 |
Coulombic: | -90.3297 |
Bond Count [?]
All: | 45 |
Single: | 34 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 562.571 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 12 |
XLogP: | -2.25 |
LogP (Chemaxon): | -0.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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