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Chemical ID: 3977769
Chemical ID:
3977769
Name [?]:
4-(hydroxymethyl)-6,8-dioxo-7-(2-propoxyethyl)-2-(4-styrylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCOCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)C=Cc4ccccc4
InChi [?]:
InChI=1/C27H30N2O6/c1-2-15-35-16-14-29-24(31)21-22(25(29)32)27(17-30,26(33)34)28-23(21)20-12-10-19(11-13-20)9-8-18-6-4-3-5-7-18/h3-13,21-23,28,30H,2,14-17H2,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,2,33,32,34,31,35,29,28,24,26,23,27,6,3,5,17,30,25,22,10,14,11,8,15,19,13,12,7,18,9,16,20,21,4/E:(4,5)(6,7)(10,11)(12,13)(33,34)/rA:35cCCCOCCNCOCCNCCCOCOCOOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;s10s13;s7s14;d15;s13;s17;s13;d19;s19;s11;s22;d23;s24;d25;d22s26;s25;w28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.94502 |
Area: | 697.49 |
Solvation: | -8.49223 |
Coulombic: | -83.8895 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.537 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 1.82 |
LogP (Chemaxon): | 0.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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