1.0 2010-04-08 22:15:14 UTC 2019-11-26 03:19:23 UTC FDB020752 Gossypurpurin Constituent of cotton seed (Gossypium species). Gossypurpurin is found in fats and oils. C60H56N2O13 1013.0922 1012.378239888 7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde 7-[20-(8-carboximidoyl-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl)-4,15-dihydroxy-5,16-diisopropyl-8,19-dimethyl-3,14-dioxo-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl]-2,3,8-trihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde 21891-57-6 CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3 UGHAANNLJNAXPH-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic heteropolycyclic compounds 1,3-oxazepines 1-hydroxy-4-unsubstituted benzenoids Aryl-aldehydes Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Naphthols and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Polyols Primary aldimines Vinylogous acids Vinylogous amides 1-hydroxy-4-unsubstituted benzenoid 1-naphthol 2-naphthol Aldehyde Aldimine Aromatic heteropolycyclic compound Aryl-aldehyde Azacycle Benzenoid Cadinane sesquiterpenoid Carbonyl group Heteroaromatic compound Hydrocarbon derivative Imine Meta-oxazepine Naphthalene Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Polyol Primary aldimine Sesquiterpenoid Vinylogous acid Vinylogous amide logp 6.47 ALOGPS logs -5.94 ALOGPS solubility 1.15e-03 g/l ALOGPS logp 12.65 ChemAxon pka_strongest_acidic 6.74 ChemAxon pka_strongest_basic 8.63 ChemAxon iupac 7-{20-[8-carboximidoyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-bis(propan-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.1²,⁶.1¹³,¹⁷.0¹⁰,²⁵.0²¹,²⁴]pentacosa-1,4,6,8,10(25),12,15,17,19,21(24)-decaen-9-yl}-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde ChemAxon average_mass 1013.0922 ChemAxon mono_mass 1012.378239888 ChemAxon smiles CC(C)C1=C(O)C(=O)C2=C3NC(OC4=C2C1=CC(C)=C4C1=C(O)C2=C(C=N)C(O)=C(O)C(C(C)C)=C2C=C1C)=C1C(=O)C(O)=C(C(C)C)C2=CC(C)=C(C(O3)=C12)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C ChemAxon formula C60H56N2O13 ChemAxon inchi InChI=1S/C60H56N2O13/c1-19(2)33-27-13-23(9)37(49(66)41(27)31(17-61)47(64)51(33)68)39-25(11)15-29-35(21(5)6)53(70)55(72)45-43(29)57(39)74-59-46-44-30(36(22(7)8)54(71)56(46)73)16-26(12)40(58(44)75-60(45)62-59)38-24(10)14-28-34(20(3)4)52(69)48(65)32(18-63)42(28)50(38)67/h13-22,61-62,64-71H,1-12H3 ChemAxon inchikey UGHAANNLJNAXPH-UHFFFAOYSA-N ChemAxon polar_surface_area 267.39 ChemAxon refractivity 320.44 ChemAxon polarizability 111.41 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 305539 Specdb::MsMs 305540 Specdb::MsMs 305541 Specdb::MsMs 348970 Specdb::MsMs 348971 Specdb::MsMs 348972 Specdb::MsMs 2267028 Specdb::MsMs 2267029 Specdb::MsMs 2267030 Specdb::MsMs 3071259 Specdb::MsMs 3071260 Specdb::MsMs 3071261 HMDB40913 #<Reference:0x000055ce304fd6a8> Fats and oils Unknown generic