Molecule ID: 16757020

IUPAC Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21-tetramethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,17,19,22-heptaen-2-yl]-2-methylhexa-2,4-dienyl]-2-formamido-3-hydroxypropanamide

Description: The molecule is a macrolide that is isolated from the marine tunicate Eudistoma cf. rigida and exhibits potent in vitro cytotoxic activity. It has a role as a marine metabolite and an antineoplastic agent. It is a macrolide, an ether and a member of formamides. It derives from a L-serine.

SMILES: CO[C@@H]1/C=C(C)/C=C/[C@@H](C)/C=C/C(=O)O[C@H](/C(C)=C/C=C(\C)CN=C(O)[C@H](CO)N=CO)[C@@H](C)/C=C/C=C/[C@@H](OC)CC/C=C(C)\C=C\C1

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

InChI: InChI=1S/C40H58N2O7/c1-29-13-11-17-35(47-7)16-10-9-15-33(5)39(34(6)23-21-32(4)26-41-40(46)37(27-43)42-28-44)49-38(45)24-22-30(2)19-20-31(3)25-36(48-8)18-12-14-29/h9-10,12-16,19-25,28,30,33,35-37,39,43H,11,17-18,26-27H2,1-8H3,(H,41,46)(H,42,44)/b14-12+,15-9+,16-10+,20-19+,24-22+,29-13-,31-25+,32-21+,34-23+/t30-,33+,35-,36+,37+,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 6.8