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Chemical ID: 7450370
Chemical ID:
7450370
Name [?]:
2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-[2-(4-methoxycarbonylphenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate
SMILES [?]:
COC(=O)c1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+]5CCOCC5
InChi [?]:
InChI=1/C27H28N2O8/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(16-19)37-15-14-36-20)25(31)26(32)29(23)9-8-28-10-12-35-13-11-28/h2-7,16,23,30H,8-15H2,1H3
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,15,16,31,30,33,37,34,36,22,21,19,8,5,14,17,18,12,11,13,25,27,3,32,29,24,26,28,4,2,35,23,20/E:(2,3)(4,5)(10,11)(12,13)/rA:37cCOCOCCCCCCCCCCCCCCCOCCOO-COCONCCN+CCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O8 |
All Atoms: | 65 |
Heavy Atoms: | 37 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | -41.8724 |
Area: | 717.348 |
Solvation: | -59.8061 |
Coulombic: | -44.1879 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.56 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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