Molecule ID: 6918506

IUPAC Name: (1S,3S,4R,7R,9R,11R,13S,14S,15S)-4,11,13,14-tetrahydroxy-7-[(Z,4S)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

Description: The molecule is a macrolide that is a novel secondary metabolite isolated from a New Zealand marine sponge, Mycale hentscheli. It has a role as a marine metabolite, an antimitotic, a microtubule-stabilising agent and an antineoplastic agent. It is a macrolide, a cyclic hemiketal, an ether, an organic heterobicyclic compound, a secondary alcohol and a primary alcohol.

SMILES: CC[C@@H](/C=C(/C)[C@H]1C[C@H](OC)C[C@@H](O)C(C)(C)[C@]2(O)O[C@H](C[C@H](OC)[C@@H](O)C(=O)O1)C[C@H](OC)[C@@H]2O)CO

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

InChI: InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 164.0 Ų
- LogP: 0.8