1.0 2010-04-08 22:11:03 UTC 2018-05-29 01:09:21 UTC FDB014040 Cytochalasin Npho Mycotoxin from Phomopsis species Cytochalasin N? Cytochalasin Npho C30H39NO5 493.6344 493.282823363 3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate 3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-2H,3H,6H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate 108050-28-8 CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1 InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14- WFSYATBEJTUDQA-WISUYLHISA-N belongs to the class of organic compounds known as cytochalasans. These are fungal metabolites structurally characterized by the presence of an isoindolone nucleus fused to a macrocyclic ring, which can either a lactone, as in cytochalasin B, a carbonate, as in cytochalasin E, or a carbocycle, as in cytochalasin D, H, and K. Cytochalasans Organic compounds Alkaloids and derivatives Cytochalasans Aromatic heteropolycyclic compounds Azacyclic compounds Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Isoindoles Isoindolones Lactams Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Pyrrolidine-2-ones Secondary alcohols Secondary carboxylic acid amides Tertiary alcohols 2-pyrrolidone Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbocyclic cytochalasan skeleton Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Cytochalasan Hydrocarbon derivative Isoindole Isoindole or derivatives Isoindoline Isoindolone Lactam Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrolidine Pyrrolidone Secondary alcohol Secondary carboxylic acid amide Tertiary alcohol logp 3.66 ALOGPS logs -5.17 ALOGPS solubility 3.36e-03 g/l ALOGPS melting_point Mp 253-254° logp 3.27 ChemAxon pka_strongest_acidic 13.92 ChemAxon pka_strongest_basic -0.53 ChemAxon iupac 3-benzyl-6,12-dihydroxy-4,5,10,12-tetramethyl-1-oxo-1H,2H,3H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate ChemAxon average_mass 493.6344 ChemAxon mono_mass 493.282823363 ChemAxon smiles CC1C\C=C\C2C(O)C(C)=C(C)C3C(CC4=CC=CC=C4)NC(=O)C23C(OC(C)=O)\C=C/C(C)(O)C1 ChemAxon formula C30H39NO5 ChemAxon inchi InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18,23-27,33,35H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14- ChemAxon inchikey WFSYATBEJTUDQA-WISUYLHISA-N ChemAxon polar_surface_area 95.86 ChemAxon refractivity 141.76 ChemAxon polarizability 55.05 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22491 Specdb::CMs 44355 Specdb::CMs 170954 Specdb::MsMs 74922 Specdb::MsMs 74923 Specdb::MsMs 74924 Specdb::MsMs 134445 Specdb::MsMs 134446 Specdb::MsMs 134447 Specdb::MsMs 2701867 Specdb::MsMs 2701868 Specdb::MsMs 2701869 Specdb::MsMs 3006312 Specdb::MsMs 3006313 Specdb::MsMs 3006314 HMDB35367 #<Reference:0x000055ce2f601758>