pristinamycin IA
AlkaPlorer ID: AK000396
Synonym: 'PA 114B', 'NSC 92554', 'Vernamycin B alpha', '4-4-(Dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1', 'Ostreogrycin B', 'Antibiotic PA 114B1', 'Pristinamycin I', 'Pristinamycin IA', 'Mikamycin IA', 'Mikamycin B', 'Antibiotic PA 114B', 'Vernamycin Balpha', 'Streptogramin B'
IUPAC Name: N-[(3R,6S,12R,15S,16S,19R,22R)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
Structure
SMILES: CC[C@H]1N=C(O)[C@@H](N=C(O)C2=C(O)C=CC=N2)[C@H](C)OC(=O)[C@@H](C2=CC=CC=C2)N=C(O)[C@H]2CC(=O)CCN2C(=O)[C@@H](CC2=CC=C(N(C)C)C=C2)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32-,33+,34+,36-,37+/m0/s1
InChIKey: YGXCETJZBDTKRY-ITDJUSPCSA-N
Source
Properties Information
Molecule Weight: 866.9729999999996
TPSA？: 238.43000000000004
MolLogP？: 3.525400000000003
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 6
Activities Information
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