1.0 2010-04-08 22:13:14 UTC 2019-11-26 03:15:02 UTC FDB017679 Spirolide C Isolated from contaminated shellfish. Spirolide C is found in crustaceans and mollusks. Spirolide C C43H63NO7 705.9628 705.460453375 5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-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-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-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 318996-49-5 C[C@@H]1C[C@]23CC[C@]4(O2)O[C@@H](CC[C@@]4(C)O)CC(=C)CCCC2=NC[C@H](C)[C@@H](C)C[C@@]22CCC(C4OC(=O)C(C)=C4)=C(C)[C@@H]2\C=C(C)\[C@@H](O)C[C@H]1O3 InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29+,30-,32-,34-,35-,36+,37?,40+,41+,42-,43+/m0/s1 BDNZANPABAQRBQ-IIQZLXBESA-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 4.95 ALOGPS logs -6.10 ALOGPS solubility 5.65e-04 g/l ALOGPS logp 7.48 ChemAxon pka_strongest_acidic 13.11 ChemAxon pka_strongest_basic 6.83 ChemAxon iupac 5-[(1R,4S,6R,7R,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-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 705.9628 ChemAxon mono_mass 705.460453375 ChemAxon smiles C[C@@H]1C[C@]23CC[C@]4(O2)O[C@@H](CC[C@@]4(C)O)CC(=C)CCCC2=NC[C@H](C)[C@@H](C)C[C@@]22CCC(C4OC(=O)C(C)=C4)=C(C)[C@@H]2\C=C(C)\[C@@H](O)C[C@H]1O3 ChemAxon formula C43H63NO7 ChemAxon inchi InChI=1S/C43H63NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+/t28-,29+,30-,32-,34-,35-,36+,37?,40+,41+,42-,43+/m0/s1 ChemAxon inchikey BDNZANPABAQRBQ-IIQZLXBESA-N ChemAxon polar_surface_area 106.81 ChemAxon refractivity 200.48 ChemAxon polarizability 80.58 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon HMDB38344 #<Reference:0x000055ce320853f8> Crustaceans Unknown generic 6657 Mollusks Unknown generic 6447