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Chemical ID: 4570798
Chemical ID:
4570798
Name [?]:
None
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)Oc3ccc4c(c3)oc(=O)c5c4CCCC5
InChi [?]:
InChI=1/C29H30N2O6/c1-29(2,3)37-28(34)31-24(14-17-16-30-23-11-7-6-8-19(17)23)27(33)35-18-12-13-21-20-9-4-5-10-22(20)26(32)36-25(21)15-18/h6-8,11-13,15-16,24,30H,4-5,9-10,14H2,1-3H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,3,4,35,36,17,18,16,34,37,19,24,25,10,28,12,11,23,15,33,26,32,14,9,27,30,20,6,2,13,8,31,21,7,22,29,5/E:(1,2,3)/rA:37cCCCCOCONCCCCNCCCCCCCOOCCCCCCOCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s9;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;d30;s30;s26d32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.7297 |
Area: | 726.206 |
Solvation: | -4.42548 |
Coulombic: | -82.7187 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 502.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.84 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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