(phenylmethyl) (2S)-1-[(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanylidene)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(diphenylmethyl)amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-azetidine-2-carboxylate

Systemtic Name: (phenylmethyl) (2S)-1-[(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanylidene)-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(diphenylmethyl)amino]-1-oxidanylidene-hexan-2-yl]-4-oxidanylidene-azetidine-2-carboxylate Openeye Name: benzyl (2S)-1-[(4R)-1-(benzhydrylcarbamoyl)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]-4-oxo-azetidine-2-carboxylate CAS Name: (2S)-1-[(5R)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-[(diphenylmethyl)amino]-1-oxohexan-2-yl]-4-oxo-2-azetidinecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-1-[(5R)-1-(benzhydrylamino)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-oxohexan-2-yl]-4-oxoazetidine-2-carboxylate Traditional Name: (2S)-1-[(4R)-1-(benzhydrylcarbamoyl)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triketo-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentyl]-4-keto-azetidine-2-carboxylic acid benzyl ester Formula: C49H56N2O7 MolecularWeight: 784.97814

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(C(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)N3C(CC3=O)C(=O)OCC4=CC=CC=C4)C5CCC6C5(C(=O)CC7C6C(=O)CC8C7(CCC(=O)C8)C)C

Isomeric SMILES

C[C@H](CCC(C(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)N3[C@@H](CC3=O)C(=O)OCC4=CC=CC=C4)[C@H]5CC[C@@H]6[C@@]5(C(=O)C[C@H]7[C@H]6C(=O)C[C@H]8[C@@]7(CCC(=O)C8)C)C

InChI

InChI=1S/C49H56N2O7/c1-30(36-20-21-37-44-38(27-42(54)49(36,37)3)48(2)24-23-35(52)25-34(48)26-41(44)53)19-22-39(51-40(28-43(51)55)47(57)58-29-31-13-7-4-8-14-31)46(56)50-45(32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,30,34,36-40,44-45H,19-29H2,1-3H3,(H,50,56)/t30-,34+,36-,37+,38+,39?,40+,44+,48+,49-/m1/s1