Molecule ID: 70678682

IUPAC Name: (2R,3S,4S)-N'-[(3S,6R,9S,12S,15R,18S,21S,22R)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl)-methoxymethyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-4-[[(2R,3R,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[[(2R)-2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoyl]amino]heptanoyl]amino]-2,3-dimethylpentanediamide

Description: The molecule is a 10-membered cyclodepsipeptide containing four amino acids in the L- configuration, Ala, Leu, Thr (2 residues); one (Arg) in the D-configuration; two N-methyl amino acids, N-MeAla and N-MeGln; a methoxy tyrosine, a 3, 4-dimethyl-L-glutamine, and a 4-amino-7-guanidino-2,3 dihydroxypentanoic acid (AGDHE), formally derived from L-Arg. It is obtained from the shallow water sponge Callipelta and has been found to show activity against HIV virus. It has a role as a metabolite, an anti-HIV-1 agent and an antifungal agent. It is a member of guanidines, a member of phenols, a cyclodepsipeptide, a lactone and an oligopeptide.

SMILES: CO[C@H](c1ccc(O)cc1)[C@H]1N=C(O)[C@H](CCC(=N)O)N(C)C(=O)[C@H](CC(C)C)N=C(O)[C@@H](CCCNC(=N)N)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](C)N=C(O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)[C@@H](C)[C@@H](C)C(=N)O)[C@@H](C)OC(=O)[C@H](C)N(C)C1=O

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

InChI: InChI=1S/C68H116N18O20/c1-30(2)28-32(5)51(90)35(8)56(94)77-36(9)57(95)78-42(18-16-26-75-67(71)72)52(91)53(92)63(101)81-47(33(6)34(7)55(70)93)60(98)83-49-39(12)106-66(104)37(10)85(13)65(103)50(54(105-15)40-20-22-41(88)23-21-40)84-59(97)45(24-25-46(69)89)86(14)64(102)44(29-31(3)4)80-58(96)43(19-17-27-76-68(73)74)79-61(99)48(38(11)87)82-62(49)100/h20-23,30-39,42-45,47-54,87-88,90-92H,16-19,24-29H2,1-15H3,(H2,69,89)(H2,70,93)(H,77,94)(H,78,95)(H,79,99)(H,80,96)(H,81,101)(H,82,100)(H,83,98)(H,84,97)(H4,71,72,75)(H4,73,74,76)/t32-,33+,34-,35-,36-,37+,38-,39-,42+,43-,44+,45+,47+,48+,49+,50-,51-,52-,53-,54-/m1/s1

Molecular Properties:
- Polar Surface Area: 625.0 Ų
- LogP: -2.9