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Chemical ID: 6166720
Chemical ID:
6166720
Name [?]:
[4-[[3-(ethoxycarbonylmethyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenyl] adamantane-1-carboxylate
SMILES [?]:
CCOC(=O)CN1C(=O)C(=Cc2ccc(c(c2)OC)OC(=O)C34CC5CC(C3)CC(C5)C4)SC1=O
InChi [?]:
InChI=1/C26H29NO7S/c1-3-33-22(28)14-27-23(29)21(35-25(27)31)10-15-4-5-19(20(9-15)32-2)34-24(30)26-11-16-6-17(12-26)8-18(7-16)13-26/h4-5,9-10,16-18H,3,6-8,11-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,2,13,14,26,29,31,17,11,28,24,32,6,12,27,25,30,15,16,10,4,8,21,34,23,7,5,9,22,35,18,3,20,33/E:(6,7,8)(11,12,13)(16,17,18)/rA:35nCCOCOCNCOCCCCCCCCOCOCOCCCCCCCCCCSCO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;d21;s21;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;s10;s7s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO7S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9026 |
Area: | 707.26 |
Solvation: | -5.7789 |
Coulombic: | -72.5187 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 499.577 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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