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Bk-1097

AlkaPlorer ID: AK071515

Synonym: 'Bk-1097'

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

Structure

SMILES: CCCCCCCCCCC[C@H](O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)C2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@H](O)C(N)=O)C(=O)N1

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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

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InChIKey: HNWUONUNQVXJAB-AIKTYEFNSA-N

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Properties Information

Molecule Weight: 1098.175

TPSA？: 523.9099999999999

MolLogP？: -7.685600000000029

Number of H-Donors: 19

Number of H-Acceptors: 19

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 1.6 ug.mL-1 10.1021/np300108u
Candida albicans Candida albicans MIC 12.5 ug.mL-1 10.1021/np300108u
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 1.6 ug.mL-1 10.1021/np300108u
None ADMET HC10 4.5 ug ml-1 10.1021/np300108u
None Unchecked Ratio 0.4 None 10.1021/np300108u

Metabolism Information