2-hydroxy-N-(1-{[(24Z)-21-[(5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexaazatricyclo[24.2.1.0?,¹³]nonacosa-1(29),24,26-trien-15-yl]carbamoyl}butyl)-3-methylpentanamide
AlkaPlorer ID: AK163988
Synonym: None
IUPAC Name: 2-hydroxy-N-[(2R)-1-[[(2S,6S,9S,15S,21S,24E)-21-[(5-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxopentan-2-yl]-3-methylpentanamide
Structure
SMILES: CCC[C@@H](NC(=O)C(O)C(C)CC)C(=O)N[C@H]1CCCNC(=O)[C@H](CC2=CNC3=CC=C(O)C=C23)NC(=O)/C=C/C2=COC(=N2)[C@H](C)NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C47H65N9O11/c1-7-11-33(53-44(64)39(59)26(5)8-2)42(62)54-34-12-9-18-48-41(61)36(21-28-23-49-32-16-15-30(57)22-31(28)32)52-38(58)17-14-29-24-67-46(51-29)27(6)50-45(65)40(60)35(20-25(3)4)55-43(63)37-13-10-19-56(37)47(34)66/h14-17,22-27,33-37,39,49,57,59H,7-13,18-21H2,1-6H3,(H,48,61)(H,50,65)(H,52,58)(H,53,64)(H,54,62)(H,55,63)/b17-14+/t26?,27-,33+,34-,35-,36-,37-,39?/m0/s1
InChIKey: QHBNCVKMHIROBF-MXQGXVKFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Discodermia sp. | Discodermia | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 932.0889999999996
TPSA？: 294.25999999999993
MolLogP？: 1.9571000000000072
Number of H-Donors: 9
Number of H-Acceptors: 12
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 25.0 | ug.mL-1 | 10.1021/np50103a011 |
| Candida albicans | Candida albicans | MIC | 50.0 | ug.mL-1 | 10.1021/np50103a011 |