Molecule ID: 16154490

IUPAC Name: N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-2-[(1R,8S,11Z,15S,18S,25S,26R,35R,37S,40S,46S,53S,59S)-37-[(2S)-butan-2-yl]-18-[(2S,3R)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

Description: The molecule is a heterodetic cyclic peptide, in which the cyclisation step involves a formal lactonisation between the carboxy group of a quinaldic acid-based residue and a secondary alcohol. An antibiotic that inhibits bacterial protein synthesis. Also acts as an antitumor agent. It has a role as an antibacterial drug, a metabolite, a protein synthesis inhibitor and an antineoplastic agent.

SMILES: C=C(N=C(O)C(=C)N=C(O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4N=C(O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)N=C(O)[C@H]5CSC(=N5)/C(=C/C)N=C(O)[C@H]([C@@H](C)O)N=C(O)c5csc(n5)[C@]3(CC2)N=C(O)[C@H](C)N=C(O)C(=C)N=C(O)[C@H](C)N=C(O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(=N)O

SELFIES: [C][=C][Branch2][=C][=Branch2][N][=C][Branch1][C][O][C][=Branch1][C][=C][N][=C][Branch1][C][O][C][=C][S][C][Branch2][N][S][C][=N][C@@H1][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][N][=C][Branch1][C][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@H1][Branch1][=N][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][/C][=Branch1][Ring1][=C][/C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C][=C][S][C][=Branch1][Ring2][=N][Ring1][Branch1][C@][Ring2][Ring2][P][Branch1][=Branch1][C][C][Ring2][Branch1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C][=Branch1][C][=C][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][C@@H1][C][=C][C][=C][Branch1][=Branch1][C@H1][Branch1][C][C][O][C][=C][Branch1][=Branch2][N][=C][Ring1][=Branch2][C@H1][Ring1][=N][O][C][=Branch1][C][=O][O][C@@H1][Ring2][#Branch1][#Branch1][C][=N][Ring2][Branch2][Branch1][C][=Branch1][C][=N][O]

InChI: InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1

Molecular Properties:
- Polar Surface Area: 701.0 Ų
- LogP: 0.6