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Enniatin K1

PubChem CID: 11006677

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Compound Synonyms enniatin K1, (3S,6R,9S,12R,15S,18R)-3-ethyl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, DTXSID801017977, 716318-00-2, CHEMBL505058, CHEBI:199172, DTXCID901476174
Topological Polar Surface Area 140.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 1060.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name (3S,6R,9S,12R,15S,18R)-3-ethyl-4,10,16-trimethyl-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 6.1
Molecular Formula C32H55N3O9
Prediction Swissadme 0.0
Inchi Key WOLNKVVWOKWVJB-LZNKSJHBSA-N
Fcsp3 0.8125
Logs -3.46
Rotatable Bond Count 6.0
Logd 1.86
Compound Name Enniatin K1
Prediction Hob Swissadme 0.0
Exact Mass 625.394
Formal Charge 0.0
Monoisotopic Mass 625.394
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 625.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -7.166984800000001
Inchi InChI=1S/C32H55N3O9/c1-15-21-30(39)42-25(19(8)9)28(37)34(13)23(17(4)5)32(41)44-26(20(10)11)29(38)35(14)22(16(2)3)31(40)43-24(18(6)7)27(36)33(21)12/h16-26H,15H2,1-14H3/t21-,22-,23-,24+,25+,26+/m0/s1
Smiles CC[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 1.0
Defined Bond Stereocenter Count 0.0