Molecule ID: 16134407

IUPAC Name: (2R)-2-[[(18R,21R,24R,27R,30S)-21,27-bis(3,5-dichloro-4-hydroxyphenyl)-18-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-29-methyl-19,22,25,28-tetraoxo-2-oxa-14,20,23,26,29-pentazahexacyclo[30.2.2.13,7.05,24.08,13.012,16]heptatriaconta-1(34),3,5,7(37),8,10,12,15,32,35-decaene-30-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

Description: The molecule is a heterodetic cyclic peptide consisting of N-acylated trytophan, 3,5-dichloro-4-hydroxyphenylglycine, 4-hydroxyphenylglycine, 3,5-dichloro-4-hydroxyphenylglycyl, tyrosine and 4-hydroxyphenylglycine residues joined in sequence and in which the side-chain of the central 4-hydroxyphenylglycine residue is attached to the side-chain of the tryptophan via a C3-C7 bond and to the side-chain of the tyrosine via an ether bond from C5. It is isolated from the culture broth of Streptomyces and has anti-HIV-1 activity. It has a role as a metabolite, an antimicrobial agent and an anti-HIV-1 agent. It is a peptide antibiotic, an organochlorine compound, a member of phenols, a heterodetic cyclic peptide, a cyclic ether and a member of indoles.

SMILES: CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)N=C(O)[C@@H]2N=C(O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)N=C(O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4c(cccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(O)=N[C@@H](C(=O)O)c1ccc(O)cc1

SELFIES: [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=C][NH1][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][Ring2][Ring2][=N][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Ring2][=Branch1][#Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]

InChI: InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1

Molecular Properties:
- Polar Surface Area: 346.0 Ų
- LogP: 9.8