2-(carboxyamino)-3-[1-(2-hydroxyphenyl)ethenylsulfanyl]propanoic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-(4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione

Systemtic Name: 2-(carboxyamino)-3-[1-(2-hydroxyphenyl)ethenylsulfanyl]propanoic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-(4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione Openeye Name: 2-(carboxyamino)-3-[1-(2-hydroxyphenyl)vinylsulfanyl]propanoic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CAS Name: 2-(carboxyamino)-3-[1-(2-hydroxyphenyl)ethenylthio]propanoic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[[4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl)oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione IUPAC Name: 2-(carboxyamino)-3-[1-(2-hydroxyphenyl)ethenylsulfanyl]propanoic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione Traditional Name: 2-(carboxyamino)-3-[1-(2-hydroxyphenyl)vinylthio]propionic acid; (3R,4S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone Formula: C49H80N2O18S MolecularWeight: 1017.2271

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C=C(C1=CC=CC=C1O)SCC(C(=O)O)NC(=O)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O.C=C(C1=CC=CC=C1O)SCC(C(=O)O)NC(=O)O

InChI

InChI=1S/C37H67NO13.C12H13NO5S/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-7(8-4-2-3-5-10(8)14)19-6-9(11(15)16)13-12(17)18/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;2-5,9,13-14H,1,6H2,(H,15,16)(H,17,18)/t18-,19?,20+,21?,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-;/m1./s1