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Chemical ID: 3979743
Chemical ID:
3979743
Name [?]:
2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-[(4-hydroxyphenyl)methyl]-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(Cc3ccc(cc3)O)C(=O)O)c4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C26H28N2O7/c1-25(2,3)28-22(30)19-20(23(28)31)26(24(32)33,13-14-4-7-16(29)8-5-14)27-21(19)15-6-9-17-18(12-15)35-11-10-34-17/h4-9,12,19-21,27,29H,10-11,13H2,1-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,21,27,18,20,28,34,33,31,15,16,26,19,29,30,8,12,9,6,13,23,2,11,10,5,22,7,14,24,25,35,32/E:(1,2,3)(4,5)(7,8)(32,33)/rA:35cCCCCNCOCCNCCCOCCCCCCCOCOOCCCCCCOCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;d17;s18;d19;d16s20;s19;s11;d23;s23;s9;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28N2O7 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.35296 |
Area: | 641.893 |
Solvation: | -6.69436 |
Coulombic: | -91.4243 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 480.51 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 1.68 |
LogP (Chemaxon): | -0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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