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Chemical ID: 3979735
Chemical ID:
3979735
Name [?]:
8-(4-hydroxy-3,5-dimethyl-phenyl)-6-[(4-hydroxyphenyl)methyl]-2,4-dioxo-3-tert-butyl-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
Cc1cc(cc(c1O)C)C2C3C(C(=O)N(C3=O)C(C)(C)C)C(N2)(Cc4ccc(cc4)O)C(=O)O
InChi [?]:
InChI=1/C26H30N2O6/c1-13-10-16(11-14(2)21(13)30)20-18-19(23(32)28(22(18)31)25(3,4)5)26(27-20,24(33)34)12-15-6-8-17(29)9-7-15/h6-11,18-20,27,29-30H,12H2,1-5H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,9,19,20,21,26,30,27,29,3,5,24,2,6,25,4,28,11,12,10,7,16,13,32,18,22,23,15,31,8,17,14,33,34/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)(13,14)(33,34)/rA:34cCCCCCCCOCCCCCONCOCCCCCNCCCCCCCOCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;d13;s13;s11s15;d16;s15;s18;s18;s18;s12;s10s22;s22;s24;s25;d26;s27;d28;d25s29;s28;s22;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.2718 |
Area: | 658.343 |
Solvation: | -6.18678 |
Coulombic: | -90.5983 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 466.526 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 2.11 |
LogP (Chemaxon): | 0.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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