Molecule ID: 10985331

IUPAC Name: (2S)-N-[(2E,4E)-5-[(2S,3S,4E,6E,8S,11Z,13E,16S,17E,19E,21R,22E)-8,16-dimethoxy-3,12,18,21,23-pentamethyl-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)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][Branch1][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][S]

InChI: InChI=1S/C41H60N2O7/c1-29-14-12-18-36(48-8)17-11-10-16-33(5)39(34(6)23-22-32(4)26-42-40(46)38(27-44)43-28-45)50-41(47)35(7)24-30(2)20-21-31(3)25-37(49-9)19-13-15-29/h10-11,13-17,20-25,28,30,33,36-39,44H,12,18-19,26-27H2,1-9H3,(H,42,46)(H,43,45)/b15-13+,16-10+,17-11+,21-20+,29-14-,31-25+,32-22+,34-23+,35-24+/t30-,33+,36-,37+,38+,39+/m1/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 7.2