7-chloranyl-1-cyclopropyl-6-[2-[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]oxysulfonylethoxy]ethoxy]ethylamino]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-chloranyl-1-cyclopropyl-6-[2-[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]oxysulfonylethoxy]ethoxy]ethylamino]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-chloro-1-cyclopropyl-6-[2-[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]oxysulfonylethoxy]ethoxy]ethylamino]-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-chloro-1-cyclopropyl-6-[2-[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]ethoxy]ethoxy]ethylamino]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[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]oxysulfonylethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-chloro-1-cyclopropyl-6-[2-[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]oxysulfonylethoxy]ethoxy]ethylamino]-4-keto-quinoline-3-carboxylic acid Formula: C57H90ClN3O20S MolecularWeight: 1204.8506

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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)CCOCCOCCNC3=C(C=C4C(=C3)C(=O)C(=CN4C5CC5)C(=O)O)Cl)(C)OC)C)OC6C(C(CC(O6)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)CCOCCOCCNC3=C(C=C4C(=C3)C(=O)C(=CN4C5CC5)C(=O)O)Cl)(C)OC)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C57H90ClN3O20S/c1-15-43-57(10,69)49(65)32(4)45(62)30(2)27-55(8,72-13)50(80-54-47(64)42(60(11)12)24-31(3)76-54)33(5)48(34(6)53(68)78-43)79-44-28-56(9,73-14)51(35(7)77-44)81-82(70,71)23-22-75-21-20-74-19-18-59-40-25-37-41(26-39(40)58)61(36-16-17-36)29-38(46(37)63)52(66)67/h25-26,29-36,42-44,47-51,54,59,64-65,69H,15-24,27-28H2,1-14H3,(H,66,67)/t30-,31-,32+,33+,34-,35+,42+,43-,44+,47-,48+,49-,50-,51+,54+,55-,56-,57-/m1/s1