1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10,13-tetrakis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea

Systemtic Name: 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10,13-tetrakis(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea Openeye Name: 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea CAS Name: 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethylthiourea IUPAC Name: 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethylthiourea Traditional Name: 1-(2-cyanoethyl)-1-[3-[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-15-keto-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea Formula: C44H75N5O9S MolecularWeight: 850.1594

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)O)C)OC2C(C(CC(O2)C)N(C)C)O)(C)O)C)CCCN(CCC#N)C(=S)NCCC3=CC=CC=C3)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)O)C)CCCN(CCC#N)C(=S)NCCC3=CC=CC=C3)C)O)(C)O

InChI

InChI=1S/C44H75N5O9S/c1-11-35-44(8,55)38(52)32(6)49(24-16-23-48(22-15-20-45)42(59)46-21-19-33-17-13-12-14-18-33)27-28(2)26-43(7,54)39(30(4)36(50)31(5)40(53)57-35)58-41-37(51)34(47(9)10)25-29(3)56-41/h12-14,17-18,28-32,34-39,41,50-52,54-55H,11,15-16,19,21-27H2,1-10H3,(H,46,59)/t28-,29-,30+,31-,32-,34+,35-,36+,37-,38-,39-,41+,43-,44-/m1/s1