Molecule ID: 5311102

IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-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 a 19-membered macrocyle incorporating a benzoquinone ring and a lactam functionality. It is an ansamycin antibiotic that induces apoptosis and displays antitumour effects. It has a role as an antimicrobial agent, a Hsp90 inhibitor, a herbicide, a tyrosine kinase inhibitor and an apoptosis inducer. It is a lactam, a macrocycle and a member of 1,4-benzoquinones.

SMILES: CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(N=C(O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(=N)O)/C(C)=C/[C@@H]1C)C2=O

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

InChI: InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 1.8