Molecule ID: 70678859

IUPAC Name: (3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

Description: The molecule is a 24-membered cyclodepsipeptide isolated from the cyanobacterium, Lyngbya sp. It exhibits strong cytotoxicity against KB human nasopharyngeal carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.

SMILES: C#CCCC[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(O)=N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(O)=N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)O1

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

InChI: InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23+/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 6.0