[(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-(2-ethenylsulfonylethoxyimino)-14-ethyl-4-[(4S,5R,6R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-2-oxidanylidene-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] pentanoate

Systemtic Name: [(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-(2-ethenylsulfonylethoxyimino)-14-ethyl-4-[(4S,5R,6R)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-2-oxidanylidene-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] pentanoate Openeye Name: [(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(2-vinylsulfonylethoxyimino)-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] pentanoate CAS Name: pentanoic acid [(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-(2-ethenylsulfonylethoxyimino)-14-ethyl-7,12,13-trihydroxy-4-[[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester IUPAC Name: [(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-(2-ethenylsulfonylethoxyimino)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] pentanoate Traditional Name: valeric acid [(2R,3S,4R,6S)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2-keto-3,5,7,9,11,13-hexamethyl-10-(2-vinylsulfonylethyloximino)-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] ester Formula: C46H82N2O16S MolecularWeight: 951.21208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)OC1C(CC(OC1OC2C(C(C(C(=O)OC(C(C(C(C(=NOCCS(=O)(=O)C=C)C(CC2(C)O)C)C)O)(C)O)CC)C)OC3CC(C(C(O3)C)O)(C)OC)C)C)N(C)C

Isomeric SMILES

CCCCC(=O)O[C@H]1[C@@H](C[C@@H](O[C@@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](/C(=N/OCCS(=O)(=O)C=C)/[C@@H](C[C@@]2(C)O)C)C)O)(C)O)CC)C)OC3C[C@]([C@@H]([C@H](O3)C)O)(C)OC)C)C)N(C)C

InChI

InChI=1S/C46H82N2O16S/c1-16-19-20-34(49)62-38-32(48(13)14)23-27(5)59-43(38)64-41-29(7)37(63-35-25-45(11,57-15)40(51)31(9)60-35)30(8)42(52)61-33(17-2)46(12,54)39(50)28(6)36(26(4)24-44(41,10)53)47-58-21-22-65(55,56)18-3/h18,26-33,35,37-41,43,50-51,53-54H,3,16-17,19-25H2,1-2,4-15H3/b47-36+/t26-,27+,28+,29+,30-,31-,32-,33-,35?,37+,38+,39-,40-,41-,43-,44-,45+,46-/m1/s1