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Burkholdines 1213

AlkaPlorer ID: AK157000

Synonym: None

IUPAC Name: 2-[(3S,6S,9S,15R,18R,21R,25R)-3,15-bis(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide

Structure

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

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InChI: InChI=1S/C52H83N11O22/c1-2-3-4-5-6-7-8-9-10-11-35(85-52-45(77)44(76)34(68)24-84-52)43(75)33(67)16-26-17-39(72)59-31(22-64)50(82)63-41(42(74)25-12-14-27(66)15-13-25)51(83)61-28(18-36(53)69)46(78)56-21-40(73)58-29(19-37(54)70)48(80)62-32(23-65)49(81)60-30(20-38(55)71)47(79)57-26/h12-15,26,28-35,41-45,52,64-68,74-77H,2-11,16-24H2,1H3,(H2,53,69)(H2,54,70)(H2,55,71)(H,56,78)(H,57,79)(H,58,73)(H,59,72)(H,60,81)(H,61,83)(H,62,80)(H,63,82)/t26-,28-,29+,30+,31-,32+,33-,34-,35+,41-,42-,43-,44+,45-,52+/m1/s1

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InChIKey: IRPZALKPQWMSQP-DDAPKMJSSA-N

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Properties Information

Molecule Weight: 1214.2910000000004

TPSA？: 562.5999999999999

MolLogP？: -8.193100000000033

Number of H-Donors: 20

Number of H-Acceptors: 22

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aspergillus niger Aspergillus niger MIC 2.0 ug.mL-1 10.1021/np300108u
Candida albicans Candida albicans MIC 31.0 ug.mL-1 10.1021/np300108u
Saccharomyces cerevisiae Saccharomyces cerevisiae MIC 2.0 ug.mL-1 10.1021/np300108u
None ADMET HC10 37.0 ug ml-1 10.1021/np300108u
None Unchecked Ratio 1.0 None 10.1021/np300108u

Metabolism Information