Molecule ID: 5288382

IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Description: The molecule is an ansamycin consisting of a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It shows antimicrobial activity against many Gram-positive and some Gram-negative bacteria. It has a role as an antiviral agent, an antineoplastic agent, an antimicrobial agent, a cysteine protease inhibitor and a Hsp90 inhibitor. It is an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones.

SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=NC(=CC1=O)C2=O

SELFIES: [C][O][C][=C][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@H1][Branch1][#Branch1][O][C][=Branch1][C][=N][O][C@@H1][Branch1][Ring1][O][C][/C][=C][\C][=C][Branch1][C][/C][C][Branch1][C][O][=N][C][=Branch1][#Branch1][=C][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring2][=O]

InChI: InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: 2.0