1.0 2010-04-08 22:11:46 UTC 2019-11-26 03:11:23 UTC FDB015295 Isoabsinthin Constituent of Artemisia absinthium (wormwood). Isoabsinthin is found in alcoholic beverages and herbs and spices. Absinthin Isoabsinthin C30H40O6 496.635 496.282489012 (1R,2R,5R,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 (1R,2R,5R,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 1362-42-1 [H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@]1([H])OC(=O)[C@H]2C 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 PZHWYURJZAPXAN-NTGBWREQSA-N belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Sesterterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesterterpenoids Aliphatic heteropolycyclic compounds Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Sesterterpenoid Tertiary alcohol Tetrahydrofuran logp 3.38 ALOGPS logs -4.54 ALOGPS solubility 1.44e-02 g/l ALOGPS melting_point Mp 172-174° logp 2.38 ChemAxon pka_strongest_acidic 14.42 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (1R,2R,5R,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 ChemAxon average_mass 496.635 ChemAxon mono_mass 496.282489012 ChemAxon smiles [H][C@@]12CC[C@](C)(O)[C@@]3([H])C(=C(C)[C@@]4([H])[C@]3([H])[C@H]3C=C(C)[C@@]44[C@@]5([H])OC(=O)[C@@H](C)[C@]5([H])CC[C@](C)(O)[C@]34[H])[C@]1([H])OC(=O)[C@H]2C ChemAxon formula C30H40O6 ChemAxon 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 ChemAxon inchikey PZHWYURJZAPXAN-NTGBWREQSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 133.98 ChemAxon polarizability 54.99 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12465 Specdb::CMs 44538 Specdb::CMs 146464 Specdb::MsMs 86913 Specdb::MsMs 86914 Specdb::MsMs 86915 Specdb::MsMs 149313 Specdb::MsMs 149314 Specdb::MsMs 149315 Specdb::MsMs 2771384 Specdb::MsMs 2771385 Specdb::MsMs 2771386 Specdb::MsMs 2907993 Specdb::MsMs 2907994 Specdb::MsMs 2907995 HMDB35742 #<Reference:0x000055ce32384a40> #<Reference:0x000055ce32384888> Alcoholic beverages Unknown generic Herbs and Spices Unknown generic