Molecule ID: 135563688

IUPAC Name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,25,27-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,26-heptaen-2-olate

Description: The molecule is a phenolate anion resulting from the deporotonation of the phenolic hydroxy group of rifamycin SV hemiaminal. The major species at pH 7.3. It derives from a rifamycin SV(1-). It is a conjugate base of a rifamycin SV hemiaminal.

SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C([O-])=CC(O)(N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O

SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=Branch1][Branch2][=C][Ring1][Branch2][C][Ring1][N][=O][C][Branch1][C][O-1][=C][C][Branch1][C][O][Branch2][Ring2][#C][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\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@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][=C][C][C][Ring2][Ring2][Ring2][=O]

InChI: InChI=1S/C37H47NO13/c1-16-11-10-12-17(2)35(46)38-37(47)15-23(40)25-26(34(37)45)30(43)21(6)32-27(25)33(44)36(8,51-32)49-14-13-24(48-9)18(3)31(50-22(7)39)20(5)29(42)19(4)28(16)41/h10-16,18-20,24,28-29,31,40-43,47H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-,37?/m0/s1

Molecular Properties:
- Polar Surface Area: 221.0 Ų
- LogP: 4.1