Molecule ID: 25076067

IUPAC Name: 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid

Description: The molecule is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an organosulfonic acid.

SMILES: CCC(C)(C)[C@H](N=C(O)[C@H](N=C(O)[C@@H]1CCCN1C(=O)C(N=C(O)[C@@H](C)N=CO)C(O)c1ccc(Br)cc1)C(C)(C)C)C(O)=N[C@H](Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@H](CS(=O)(=O)O)C(O)=N[C@@H]1C(=O)N(C)[C@@H](CCC(=N)O)C(O)=N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(O)=N[C@H](CC(=O)O)C(=O)O[C@@H]1C

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

InChI: InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35-117(113,114)115)63(103)88-55-39(5)116-72(112)47(33-53(97)98)85-65(105)50-21-16-30-93(50)70(110)54(37(2)3)87-64(104)49(27-28-52(77)96)92(11)69(55)109/h13-14,18-19,23-26,34,36-39,45-51,54-59,81,99H,12,15-17,20-22,27-33,35H2,1-11H3,(H2,77,96)(H,82,95)(H,83,102)(H,84,108)(H,85,105)(H,86,101)(H,87,104)(H,88,103)(H,89,100)(H,90,106)(H,91,107)(H,97,98)(H4,78,79,80)(H,113,114,115)/t38-,39-,45+,46-,47-,48-,49+,50+,51+,54-,55+,56?,57?,58+,59-/m1/s1

Molecular Properties:
- Polar Surface Area: 622.0 Ų
- LogP: -0.3