Molecule ID: 16134418

IUPAC Name: (2R)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-15,37-dihydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

Description: The molecule is a heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organochlorine compound, a heterodetic cyclic peptide, a cyclic ether, a member of indoles and a polyphenol.

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)CC3(O)C(O)=Nc4cc(ccc43)-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][Branch1][C][O][C][Branch1][C][O][=N][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][Ring2][Ring2][#C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C@H1][Ring2][=Branch1][N][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/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42+,44-,45-,46-,47-,61?/m1/s1

Molecular Properties:
- Polar Surface Area: 380.0 Ų
- LogP: 7.9