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Chemical ID: 6459578
Chemical ID:
6459578
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c(=O)[nH]c(n3)c4cc(c(c(c4)Cl)OCCOc5ccc(cc5)C6CCCCC6)OC)C1
InChi [?]:
InChI=1/C35H41ClN2O4S/c1-35(2,3)24-12-15-26-29(20-24)43-34-30(26)33(39)37-32(38-34)23-18-27(36)31(28(19-23)40-4)42-17-16-41-25-13-10-22(11-14-25)21-8-6-5-7-9-21/h10-11,13-14,18-19,21,24H,5-9,12,15-17,20H2,1-4H3,(H,37,38,39)
InChi Info:
AuxInfo=1/1/N:1,3,4,42,38,37,39,36,40,31,33,6,30,34,7,27,26,23,19,43,35,32,18,5,29,8,22,20,9,12,21,16,13,11,2,24,15,17,14,41,28,25,10/E:(1,2,3)(6,7)(8,9)(10,11)(13,14)/rA:43cCCCCCCCCCSCCCONCNCCCCCCClOCCOCCCCCCCCCCCCOCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s16;s18;d19;s20;d21;d18s22;s22;s21;s25;s26;s27;s28;s29;d30;s31;d32;d29s33;s32;s35;s36;s37;s38;s35s39;s20;s41;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C35H41ClN2O4S |
All Atoms: | 43 |
Heavy Atoms: | 43 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.7499 |
Area: | 891.92 |
Solvation: | -6.54814 |
Coulombic: | -52.0618 |
Bond Count [?]
All: | 48 |
Single: | 38 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 621.23 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.85 |
LogP (Chemaxon): | 8.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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