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Chemical ID: 4570493
Chemical ID:
4570493
Name [?]:
None
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)Oc3ccc4c(c3)oc(=O)c5c4CCC5
InChi [?]:
InChI=1/C28H28N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14-15,23,29H,6,8-9,13H2,1-3H3,(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,35,16,34,36,19,24,25,10,28,12,11,23,15,33,26,32,14,9,27,30,20,6,2,13,8,31,21,7,22,29,5/E:(1,2,3)/rA:36cCCCCOCONCCCCNCCCCCCCOOCCCCCCOCOCCCCC/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;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3162 |
Area: | 712.587 |
Solvation: | -4.49846 |
Coulombic: | -82.3366 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 488.532 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.76 |
LogP (Chemaxon): | 5.45 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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