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Chemical ID: 7081335
Chemical ID:
7081335
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(c(c5)OC)OCC(C)C
InChi [?]:
InChI=1/C27H27N3O5S/c1-6-21-28-29-27(36-21)30-23(16-8-10-19(20(12-16)33-5)34-13-14(2)3)22-24(31)17-11-15(4)7-9-18(17)35-25(22)26(30)32/h7-12,14,23H,6,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,35,36,23,31,2,16,25,17,26,14,29,33,34,15,24,13,18,27,28,3,10,9,11,20,21,6,4,5,8,12,22,30,32,19,7/E:(2,3)/rA:36cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O5S |
All Atoms: | 63 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.801 |
Area: | 739.858 |
Solvation: | -6.69541 |
Coulombic: | -53.3823 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 505.586 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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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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