Molecule ID: 10416460

IUPAC Name: (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one

Description: The molecule is a polyketide isolated from the bark of Asimina triloba. It has been shown to exhibit cytotoxicity in the NCI human tumor cell line screen. It has a role as a plant metabolite and an antineoplastic agent. It is a polyketide, a butenolide and a triol.

SMILES: CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1

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

InChI: InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35-,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 9.7