1.0 2020-04-03 05:11:17 UTC 2025-11-19 03:08:00 UTC FDB097404 Tetracycline C27H31O16 611.528 611.160661338 (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide tetracycline OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 RDFLLVCQYHQOBU-PKICTZKZSA-O belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Tetracyclines Organic compounds Phenylpropanoids and polyketides Tetracyclines Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Amino acids and derivatives Anthracenecarboxylic acids and derivatives Aralkylamines Aryl ketones Cyclohexenones Enols Hydrocarbon derivatives Naphthacenes Organic oxides Organopnictogen compounds Polyols Primary carboxylic acid amides Tertiary alcohols Tetralins Trialkylamines Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alcohol Amine Amino acid or derivatives Anthracene carboxylic acid or derivatives Aralkylamine Aromatic homopolycyclic compound Aryl ketone Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cyclohexenone Enol Hydrocarbon derivative Ketone Naphthacene Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Polyol Primary carboxylic acid amide Tertiary alcohol Tertiary aliphatic amine Tertiary amine Tetracene Tetracycline Tetralin Vinylogous acid Linear tetracyclines tetracyclines tetracyclines logp -0.56 ALOGPS logs -2.52 ALOGPS solubility 1.33e+00 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 2.92 ChemAxon pka_strongest_basic 8.19 ChemAxon iupac (4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide ChemAxon average_mass 611.528 ChemAxon mono_mass 611.160661338 ChemAxon smiles OC[C@H]1O[C@@H](OC2=CC(O)=CC3=C2C=C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C(=[O+]3)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C27H31O16 ChemAxon inchi InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 ChemAxon inchikey RDFLLVCQYHQOBU-PKICTZKZSA-O ChemAxon polar_surface_area 181.62 ChemAxon refractivity 114.19 ChemAxon polarizability 42.9 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 101898 Specdb::NmrOneD 101899 Specdb::NmrOneD 101900 Specdb::NmrOneD 101901 Specdb::NmrOneD 101902 Specdb::NmrOneD 101903 Specdb::NmrOneD 101904 Specdb::NmrOneD 101905 Specdb::NmrOneD 101906 Specdb::NmrOneD 101907 Specdb::NmrOneD 101908 Specdb::NmrOneD 101909 Specdb::NmrOneD 101910 Specdb::NmrOneD 101911 Specdb::NmrOneD 101912 Specdb::NmrOneD 101913 Specdb::NmrOneD 101914 Specdb::NmrOneD 101915 Specdb::NmrOneD 101916 Specdb::NmrOneD 101917 Specdb::MsMs 108432 Specdb::MsMs 108433 Specdb::MsMs 108434 Specdb::MsMs 175656 Specdb::MsMs 175657 Specdb::MsMs 175658 Specdb::MsMs 436499 Specdb::MsMs 436500 Specdb::MsMs 436501 Specdb::MsMs 443986 Specdb::MsMs 443987 Specdb::MsMs 2235709 Specdb::MsMs 2237684 Specdb::MsMs 2237839 Specdb::MsMs 2250118 Specdb::MsMs 3218836 Specdb::MsMs 3218837 Specdb::MsMs 3218838 Specdb::MsMs 3218839 Specdb::MsMs 3218840 Specdb::MsMs 3218841 Specdb::CMs 15631 Specdb::CMs 40479 Specdb::CMs 155354 Specdb::CMs 155860 Specdb::CMs 155862 Specdb::CMs 155864 Specdb::CMs 155866 Specdb::CMs 155868 Specdb::CMs 155870 Specdb::CMs 155872 Specdb::CMs 155874 Specdb::CMs 155876 Specdb::CMs 155878 Specdb::CMs 155880 Specdb::CMs 155882 Specdb::CMs 155884 Specdb::CMs 155886 Specdb::CMs 155888 Specdb::CMs 155890 Specdb::CMs 155892 Specdb::CMs 155894 Specdb::CMs 155896 Specdb::CMs 280066 HMDB0014897 Milk (Cow) Type 2 specific 89.812 314.0 1.3 uM