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Chemical ID: 4559676
Chemical ID:
4559676
Name [?]:
None
SMILES [?]:
Cn1c(=O)c(c(n(c1=S)c2cc(c(c(c2)OC)OC)OC)O)C3c4c(cc5c(c4OC)OCO5)CCN3C
InChi [?]:
InChI=1/C26H29N3O8S/c1-27-8-7-13-9-17-22(37-12-36-17)23(35-6)18(13)20(27)19-24(30)28(2)26(38)29(25(19)31)14-10-15(32-3)21(34-5)16(11-14)33-4/h9-11,20,31H,7-8,12H2,1-6H3
InChi Info:
AuxInfo=1/0/N:38,1,17,21,19,31,35,36,26,15,11,33,25,10,14,12,27,24,5,23,13,28,29,3,6,8,37,2,7,4,22,16,20,18,30,34,32,9/E:(3,4)(10,11)(15,16)(32,33)/rA:38cCNCOCCNCSCCCCCCOCOCOCOCCCCCCCOCOCOCCNC/rB:s1;s2;d3;s3;d5;s6;s2s7;d8;s7;s10;d11;s12;d13;d10s14;s14;s16;s13;s18;s12;s20;s6;s5;s23;s24;d25;s26;d27;d24s28;s29;s30;s28;s32;s27s33;s25;s35;s23s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O8S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.64705 |
Area: | 684.778 |
Solvation: | -9.47241 |
Coulombic: | -90.2632 |
Bond Count [?]
All: | 42 |
Single: | 33 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 543.59 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.04 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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