Molecule ID: 442687

IUPAC Name: (1S,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol

Description: The molecule is a proanthocyanidin isolated form Ephedra sinica. It has a role as a plant metabolite. It is a proanthocyanidin and a hydroxyflavan.

SMILES: Oc1ccc([C@H]2Oc3c(c(O)cc4c3[C@H]3C[C@](c5ccc(O)cc5)(Oc5cc(O)cc(O)c53)O4)C[C@H]2O)cc1

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

InChI: InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: 4.1