1.0 2010-04-08 22:13:14 UTC 2019-11-26 03:15:02 UTC FDB017678 13-Demethylspirolide C Isolated from contaminated shellfish. 13-Demethylspirolide C is found in crustaceans and mollusks. 13-Demethylspirolide C 13-Desmethylspirolide C C42H61NO7 691.9362 691.444803311 5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-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-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-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 334974-07-1 C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)C1OC(=O)C(C)=C1)O5)O4)O3 InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29-,31-,32-,34-,35-,36?,39+,40+,41+,42+/m0/s1 TWYUDVVIPSUDIG-LBXJMBLBSA-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 4.65 ALOGPS logs -6.12 ALOGPS solubility 5.25e-04 g/l ALOGPS logp 7.11 ChemAxon pka_strongest_acidic 13.11 ChemAxon pka_strongest_basic 6.88 ChemAxon iupac 5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-dihydroxy-10,13,19,20,32-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 C[C@H]1CN=C2CCCC(=C)C[C@@H]3CC[C@@](C)(O)[C@]4(CC[C@@]5(CC[C@@H](C[C@H](O)\C(C)=C\[C@H]6C(C)=C(CC[C@]26C[C@@H]1C)C1OC(=O)C(C)=C1)O5)O4)O3 ChemAxon formula C42H61NO7 ChemAxon inchi InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29-,31-,32-,34-,35-,36?,39+,40+,41+,42+/m0/s1 ChemAxon inchikey TWYUDVVIPSUDIG-LBXJMBLBSA-N ChemAxon polar_surface_area 106.81 ChemAxon refractivity 196.01 ChemAxon polarizability 78.59 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon HMDB38343 #<Reference:0x000055ce31c86518> Crustaceans Unknown generic 6657 Mollusks Unknown generic 6447