Molecule ID: 70697740

IUPAC Name: [(2R,3R,4R,5S)-4-acetyloxy-5-(acetyloxymethyl)-3-hydroxyoxolan-2-yl] (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

Description: The molecule is an ent-kaurane diterpenoid that is ent-kaur-16-en-18-oic acid substituted by a beta-L-3',5'-diacetoxy-arabinofuranosyl moiety at position 18 via a glycosidic linkage. It is isolated from the whole herb of Sagittaria pygmaea and exhibits antibacterial activity against the oral pathogens. It has a role as a metabolite and an antibacterial agent. It is an acetate ester and an ent-kaurane diterpenoid. It derives from a beta-L-arabinofuranose.

SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]4O)[C@@H]2CC[C@@H]1C3

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

InChI: InChI=1S/C29H42O8/c1-16-13-29-12-9-21-27(4,22(29)8-7-19(16)14-29)10-6-11-28(21,5)26(33)37-25-23(32)24(35-18(3)31)20(36-25)15-34-17(2)30/h19-25,32H,1,6-15H2,2-5H3/t19-,20+,21+,22+,23-,24+,25-,27-,28-,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 4.8