(2R,4S,5R,6R)-5-acetamido-N-[(2S)-1-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-methoxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxamide

Systemtic Name: (2R,4S,5R,6R)-5-acetamido-N-[(2S)-1-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-methoxy-4-oxidanyl-6-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxamide Openeye Name: (2R,4S,5R,6R)-5-acetamido-N-[(1S)-1-(benzyloxymethyl)-2-[[(3R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-oxo-ethyl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxamide CAS Name: (2R,4S,5R,6R)-5-acetamido-N-[(2S)-1-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-2-oxanecarboxamide IUPAC Name: (2R,4S,5R,6R)-5-acetamido-N-[(2S)-1-[[(3R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide Traditional Name: (2R,4S,5R,6R)-5-acetamido-N-[(1S)-1-(benzoxymethyl)-2-[[(3R,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]-2-keto-ethyl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxamide Formula: C49H79N3O10 MolecularWeight: 870.16566

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)NC(=O)C(COCC5=CC=CC=C5)NC(=O)C6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)OC)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)NC(=O)[C@H](COCC5=CC=CC=C5)NC(=O)[C@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)OC)C)C

InChI

InChI=1S/C49H79N3O10/c1-29(2)12-11-13-30(3)36-18-19-37-35-17-16-33-24-34(20-22-47(33,5)38(35)21-23-48(36,37)6)51-45(58)39(28-61-27-32-14-9-8-10-15-32)52-46(59)49(60-7)25-40(55)42(50-31(4)54)44(62-49)43(57)41(56)26-53/h8-10,14-15,29-30,33-44,53,55-57H,11-13,16-28H2,1-7H3,(H,50,54)(H,51,58)(H,52,59)/t30-,33?,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,47+,48-,49-/m1/s1