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Chemical ID: 3980011
Chemical ID:
3980011
Name [?]:
4-(cyclohexylmethyl)-7-(4-ethylphenyl)-2-(4-hydroxy-3,5-dimethyl-phenyl)-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(CC4CCCCC4)C(=O)O)c5cc(c(c(c5)C)O)C
InChi [?]:
InChI=1/C30H36N2O5/c1-4-19-10-12-22(13-11-19)32-27(34)23-24(28(32)35)30(29(36)37,16-20-8-6-5-7-9-20)31-25(23)21-14-17(2)26(33)18(3)15-21/h10-15,20,23-25,31,33H,4-9,16H2,1-3H3,(H,36,37)
InChi Info:
AuxInfo=1/1/N:1,35,37,2,23,22,24,21,25,4,8,5,7,34,30,19,33,31,3,20,29,6,12,16,13,32,10,17,26,15,14,9,36,11,18,27,28/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(36,37)/rA:37cCCCCCCCCNCOCCNCCCOCCCCCCCCOOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s20;s21;s22;s23;s20s24;s15;d26;s26;s13;s29;d30;s31;d32;d29s33;s33;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 12.7847 |
Area: | 718.491 |
Solvation: | -5.17755 |
Coulombic: | -76.4501 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 504.617 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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