Molecule ID: 11691140

IUPAC Name: (3S,5R,6S,7S,8R,10S,12S)-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol

Description: The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a beta-D-glucose.

SMILES: COc1ccc([C@@H]2C[C@@H]3O[C@H]4[C@H](Oc5c(C)c(O)c(C)c(c53)O2)O[C@H](CO)[C@@H](O)[C@@H]4O)cc1

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

InChI: InChI=1S/C24H28O9/c1-10-18(26)11(2)22-17-15(31-23-20(28)19(27)16(9-25)32-24(23)33-22)8-14(30-21(10)17)12-4-6-13(29-3)7-5-12/h4-7,14-16,19-20,23-28H,8-9H2,1-3H3/t14-,15-,16+,19+,20-,23+,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 1.9