Molecule ID: 72715797

IUPAC Name: (1S,2R,19S,22R,34S,37R,40R,52R)-22-azaniumyl-5,15,43-trichloro-2,26,31,44,47,49-hexahydroxy-64-oxido-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

Description: The molecule is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.

SMILES: N[C@H]1C(O)=N[C@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3N=C(O)[C@H](N=C(O)[C@@H]4N=C(O)[C@@H](N=C2O)c2cc([O-])cc(c2)Oc2cc1ccc2O)c1cc(Cl)c(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)N=C3O

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

InChI: InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-1/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1

Molecular Properties:
- Polar Surface Area: 415.0 Ų
- LogP: 2.6