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Enniatin J1

PubChem CID: 11814110

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Compound Synonyms enniatin J1, DTXSID701017631, 19893-15-3, (3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, CHEMBL455737, CHEBI:197981, DTXCID801475816
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Prediction Hob 0.0
Xlogp 5.6
Molecular Formula C31H53N3O9
Prediction Swissadme 0.0
Inchi Key IEUFDXNGDNWAKU-MAKNZWJESA-N
Fcsp3 0.8064516129032258
Logs -0.291
Rotatable Bond Count 5.0
Logd -2.208
Compound Name Enniatin J1
Prediction Hob Swissadme 0.0
Exact Mass 611.378
Formal Charge 0.0
Monoisotopic Mass 611.378
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 611.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -6.8184173999999995
Inchi InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1
Smiles C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
Nring 5.0
Defined Bond Stereocenter Count 0.0