1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetrakis(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(isoquinolin-4-ylmethyl)urea

Systemtic Name: 1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetrakis(oxidanylidene)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(isoquinolin-4-ylmethyl)urea Openeye Name: 1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetraoxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(4-isoquinolylmethyl)urea CAS Name: 1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetraoxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(4-isoquinolinylmethyl)urea IUPAC Name: 1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-3,9,11,16-tetraoxo-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(isoquinolin-4-ylmethyl)urea Traditional Name: 1-[[(1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-3,9,11,16-tetraketo-6-methoxy-2,4,6,8,10,14-hexamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-17-yl]methyl]-3-(4-isoquinolylmethyl)urea Formula: C43H63N5O11 MolecularWeight: 825.98722

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CNC(=O)NCC4=CN=CC5=CC=CC=C54)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CNC(=O)NCC4=CN=CC5=CC=CC=C54)C

InChI

InChI=1S/C43H63N5O11/c1-12-32-43(8)36(48(41(54)59-43)22-46-40(53)45-21-29-20-44-19-28-15-13-14-16-30(28)29)25(4)33(49)23(2)18-42(7,55-11)37(26(5)34(50)27(6)38(52)57-32)58-39-35(51)31(47(9)10)17-24(3)56-39/h13-16,19-20,23-27,31-32,35-37,39,51H,12,17-18,21-22H2,1-11H3,(H2,45,46,53)/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,42-,43-/m1/s1