Molecule ID: 25181190

IUPAC Name: (4R,10S,13S,15E,17R,19S)-4-(4-hydroxyphenyl)-7-[(4-methoxy-2-oxo-1H-3,1-benzoxazin-4-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone

Description: The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.

SMILES: COC1(CC2C(O)=N[C@@H](c3ccc(O)cc3)CC(=O)O[C@@H](C)C[C@@H](C)/C=C(\C)C[C@H](C)C(O)=N[C@@H](C)C(=O)N2C)OC(O)=Nc2ccccc21

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

InChI: InChI=1S/C37H48N4O9/c1-21-16-22(2)18-24(4)49-32(43)19-30(26-12-14-27(42)15-13-26)39-34(45)31(41(6)35(46)25(5)38-33(44)23(3)17-21)20-37(48-7)28-10-8-9-11-29(28)40-36(47)50-37/h8-16,22-25,30-31,42H,17-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,47)/b21-16+/t22-,23-,24-,25-,30+,31?,37?/m0/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: 3.6