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Rel-Burkholdine-1097

PubChem CID: 71461797

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Compound Synonyms Rel-Burkholdine-1097, (2S)-2-((3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-18-((R)-hydroxy-(4-hydroxyphenyl)methyl)-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-((2R,3S,4S)-2,3,4-trihydroxypentadecyl)-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl)-2-hydroxyacetamide, (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4S)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide, CHEMBL2146947
Topological Polar Surface Area 524.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 77.0
Isotope Atom Count 0.0
Molecular Complexity 2000.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (2S)-2-[(3S,6S,9S,15R,18R,21R,25R)-9,15-bis(2-amino-2-oxoethyl)-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(2R,3S,4S)-2,3,4-trihydroxypentadecyl]-1,4,7,10,13,16,19,22-octazacyclopentacos-3-yl]-2-hydroxyacetamide
Prediction Hob 0.0
Xlogp -3.7
Molecular Formula C47H75N11O19
Prediction Swissadme 0.0
Inchi Key HNWUONUNQVXJAB-AIKTYEFNSA-N
Fcsp3 0.6382978723404256
Logs -0.042
Rotatable Bond Count 24.0
Logd 0.811
Compound Name Rel-Burkholdine-1097
Prediction Hob Swissadme 0.0
Exact Mass 1097.52
Formal Charge 0.0
Monoisotopic Mass 1097.52
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 1098.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -5.7334473376623425
Inchi InChI=1S/C47H75N11O19/c1-2-3-4-5-6-7-8-9-10-11-30(62)39(69)31(63)16-24-17-34(66)54-28(21-59)44(74)57-36(38(68)23-12-14-25(61)15-13-23)47(77)55-26(18-32(48)64)42(72)51-20-35(67)53-27(19-33(49)65)43(73)56-29(22-60)45(75)58-37(46(76)52-24)40(70)41(50)71/h12-15,24,26-31,36-40,59-63,68-70H,2-11,16-22H2,1H3,(H2,48,64)(H2,49,65)(H2,50,71)(H,51,72)(H,52,76)(H,53,67)(H,54,66)(H,55,77)(H,56,73)(H,57,74)(H,58,75)/t24-,26-,27+,28-,29+,30+,31-,36-,37+,38-,39+,40+/m1/s1
Smiles CCCCCCCCCCC[C@@H]([C@@H]([C@@H](C[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C(=O)N)O)CO)CC(=O)N)CC(=O)N)[C@@H](C2=CC=C(C=C2)O)O)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0

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