1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxysulfonylethylamino]ethoxy]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,10-bis(oxidanylidene)-1-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxysulfonylethylamino]ethoxy]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxysulfonylethylamino]ethoxy]-4-oxo-quinoline-3-carboxylic acid CAS Name: 1-(dimethylamino)-7-[2-[2-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-3-oxanyl]oxysulfonyl]ethylamino]ethoxy]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxysulfonylethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid Traditional Name: 1-(dimethylamino)-7-[2-[2-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-2,10-diketo-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxysulfonylethylamino]ethoxy]-4-keto-quinoline-3-carboxylic acid Formula: C54H88N4O19S MolecularWeight: 1129.35692

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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)OS(=O)(=O)CCNCCOC3=CC4=C(C=C3)C(=O)C(=CN4N(C)C)C(=O)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)(C)OC)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OS(=O)(=O)CCNCCOC3=CC4=C(C=C3)C(=O)C(=CN4N(C)C)C(=O)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C54H88N4O19S/c1-17-40-54(10,66)46(62)31(4)42(59)29(2)26-52(8,69-15)47(76-51-44(61)39(56(11)12)24-30(3)72-51)32(5)45(33(6)50(65)74-40)75-41-27-53(9,70-16)48(34(7)73-41)77-78(67,68)23-21-55-20-22-71-35-18-19-36-38(25-35)58(57(13)14)28-37(43(36)60)49(63)64/h18-19,25,28-34,39-41,44-48,51,55,61-62,66H,17,20-24,26-27H2,1-16H3,(H,63,64)/t29-,30-,31+,32+,33-,34+,39+,40-,41+,44-,45+,46-,47-,48+,51+,52-,53-,54-/m1/s1