Molecule ID: 442138

IUPAC Name: (1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.01,16.02,14.04,13.05,9.020,24]hexacosa-3,25-diene-7,22-dione

Description: The molecule is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound.

SMILES: CC1=C[C@@H]2[C@H]3[C@H](C(C)=C4[C@H]5OC(=O)[C@@H](C)[C@@H]5CC[C@](C)(O)[C@@H]43)[C@@]13[C@@H]2[C@@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@@H]13

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

InChI: InChI=1S/C30H40O6/c1-12-11-18-20-21(30(12)24(18)29(6,34)10-8-17-14(3)27(32)36-25(17)30)15(4)19-22(20)28(5,33)9-7-16-13(2)26(31)35-23(16)19/h11,13-14,16-18,20-25,33-34H,7-10H2,1-6H3/t13-,14-,16-,17-,18+,20-,21-,22-,23-,24-,25-,28-,29-,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 2.2