1.0 2010-04-08 22:14:05 UTC 2019-11-26 03:17:00 UTC FDB019030 Spirolide A Isolated from toxic plankton and contaminated shellfish. Spirolide A is found in mollusks. Spirolide A C42H61NO7 691.9362 691.444803311 5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one 5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-5H-furan-2-one CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)CCC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3 InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20+ NLUTVFJROHNTFD-NHFJDJAPSA-N belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Azepines Organic compounds Organoheterocyclic compounds Azepines Aliphatic heteropolycyclic compounds Azacyclic compounds Butenolides Carbonyl compounds Enoate esters Hydrocarbon derivatives Ketals Ketimines Lactones Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Oxanes Propargyl-type 1,3-dipolar organic compounds Secondary alcohols Tertiary alcohols Tetrahydrofurans 2-furanone Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Azacycle Azepine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Hydrocarbon derivative Imine Ketal Ketimine Lactone Monocarboxylic acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Oxane Propargyl-type 1,3-dipolar organic compound Secondary alcohol Tertiary alcohol Tetrahydrofuran logp 4.73 ALOGPS logs -6.11 ALOGPS solubility 5.36e-04 g/l ALOGPS logp 7.19 ChemAxon pka_strongest_acidic 13.11 ChemAxon pka_strongest_basic 6.82 ChemAxon iupac 5-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1¹,⁴.1⁴,⁷.0¹²,¹⁷.0¹⁷,²³]pentatriaconta-10,13,22-trien-14-yl]-3-methyl-2,5-dihydrofuran-2-one ChemAxon average_mass 691.9362 ChemAxon mono_mass 691.444803311 ChemAxon smiles CC1CC23CCC4(O2)OC(CCC4(C)O)CC(=C)CCCC2=NCC(C)CCC22CCC(C4OC(=O)C(C)=C4)=C(C)C2\C=C(C)\C(O)CC1O3 ChemAxon formula C42H61NO7 ChemAxon inchi InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20+ ChemAxon inchikey NLUTVFJROHNTFD-NHFJDJAPSA-N ChemAxon polar_surface_area 106.81 ChemAxon refractivity 195.93 ChemAxon polarizability 79.05 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 317230 Specdb::MsMs 317231 Specdb::MsMs 317232 Specdb::MsMs 363658 Specdb::MsMs 363659 Specdb::MsMs 363660 Specdb::MsMs 2724095 Specdb::MsMs 2724096 Specdb::MsMs 2724097 Specdb::MsMs 2955012 Specdb::MsMs 2955013 Specdb::MsMs 2955014 Specdb::CMs 23072 Specdb::CMs 737309 Specdb::CMs 737310 Specdb::CMs 737311 Specdb::CMs 737312 Specdb::CMs 737313 HMDB39434 #<Reference:0x000055ce317b8518> Mollusks Unknown generic 6447