Molecule ID: 25244480

IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-hexahydroxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

Description: The molecule is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a 27-O-demethylrifamycin SV(1-).

SMILES: CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(O)=Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@H](O)[C@H]1C)C4=O

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

InChI: InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 212.0 Ų
- LogP: 4.4