7-chloranyl-1-cyclopropyl-6-[2-[2-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-2-oxidanylidene-10-(1-propan-2-yloxycyclohexyl)oxyimino-1-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxy-3-oxidanylidene-propyl]amino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-quinoline-3-carboxylic acid

Systemtic Name: 7-chloranyl-1-cyclopropyl-6-[2-[2-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-2-oxidanylidene-10-(1-propan-2-yloxycyclohexyl)oxyimino-1-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-oxan-3-yl]oxy-3-oxidanylidene-propyl]amino]ethoxy]ethoxy]ethylamino]-4-oxidanylidene-quinoline-3-carboxylic acid Openeye Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(1-isopropoxycyclohexoxy)imino-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxy-3-oxo-propyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-quinoline-3-carboxylic acid CAS Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[[3-[[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-3-oxanyl]oxy]-3-oxopropyl]amino]ethoxy]ethoxy]ethylamino]-4-oxo-3-quinolinecarboxylic acid IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(1-propan-2-yloxycyclohexyl)oxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid Traditional Name: 7-chloro-1-cyclopropyl-6-[2-[2-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-(1-isopropoxycyclohexyl)oximino-2-keto-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyl-tetrahydropyran-3-yl]oxy-3-keto-propyl]amino]ethoxy]ethoxy]ethylamino]-4-keto-quinoline-3-carboxylic acid Formula: C68H110ClN5O20 MolecularWeight: 1353.0755

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=NOC2(CCCCC2)OC(C)C)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)OC(=O)CCNCCOCCOCCNC4=C(C=C5C(=C4)C(=O)C(=CN5C6CC6)C(=O)O)Cl)(C)OC)C)OC7C(C(CC(O7)C)N(C)C)O)(C)O)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=NOC2(CCCCC2)OC(C)C)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CCNCCOCCOCCNC4=C(C=C5C(=C4)C(=O)C(=CN5C6CC6)C(=O)O)Cl)(C)OC)C)O[C@@H]7[C@H]([C@@H](C[C@@H](O7)C)N(C)C)O)(C)O)C)C)O)(C)O

InChI

InChI=1S/C68H110ClN5O20/c1-16-52-67(12,83)59(78)41(6)55(72-94-68(93-38(2)3)23-18-17-19-24-68)39(4)35-65(10,82)60(92-64-57(77)51(73(13)14)32-40(5)87-64)42(7)58(43(8)63(81)89-52)91-54-36-66(11,84-15)61(44(9)88-54)90-53(75)22-25-70-26-28-85-30-31-86-29-27-71-49-33-46-50(34-48(49)69)74(45-20-21-45)37-47(56(46)76)62(79)80/h33-34,37-45,51-52,54,57-61,64,70-71,77-78,82-83H,16-32,35-36H2,1-15H3,(H,79,80)/t39-,40+,41+,42+,43-,44+,51-,52-,54+,57+,58+,59-,60-,61+,64-,65-,66-,67-/m1/s1