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-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea

Systemtic Name: 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-13-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-3,4,10-tris(oxidanyl)-15-oxidanylidene-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea Openeye Name: 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-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea CAS Name: 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-trihydroxy-13-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethylthiourea IUPAC Name: 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-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethylthiourea Traditional Name: 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-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-15-keto-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadec-6-yl]propyl]-3-phenethyl-thiourea Formula: C49H86N4O12S MolecularWeight: 955.29174

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)CCCNC(=S)NCCC4=CC=CC=C4)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@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)CCCNC(=S)NCCC4=CC=CC=C4)C)O)(C)O

InChI

InChI=1S/C49H86N4O12S/c1-14-37-49(10,59)41(55)33(6)53(24-18-22-50-46(66)51-23-21-35-19-16-15-17-20-35)28-29(2)26-47(8,58)43(65-45-39(54)36(52(11)12)25-30(3)61-45)31(4)40(32(5)44(57)63-37)64-38-27-48(9,60-13)42(56)34(7)62-38/h15-17,19-20,29-34,36-43,45,54-56,58-59H,14,18,21-28H2,1-13H3,(H2,50,51,66)/t29-,30-,31+,32-,33-,34+,36+,37-,38+,39-,40+,41-,42+,43-,45+,47-,48-,49-/m1/s1