(phenylmethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(2-dodecoxy-5-methanoyl-phenoxy)ethanoyloxy]-10,13-dimethyl-3-oxidanyl-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: (phenylmethyl) (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(2-dodecoxy-5-methanoyl-phenoxy)ethanoyloxy]-10,13-dimethyl-3-oxidanyl-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(2-dodecoxy-5-formyl-phenoxy)acetyl]oxy-3-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(2-dodecoxy-5-formylphenoxy)-1-oxoethoxy]-3-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoro-1-oxoethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (phenylmethyl) ester IUPAC Name: benzyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(2-dodecoxy-5-formylphenoxy)acetyl]oxy-3-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(5-formyl-2-lauryloxy-phenoxy)acetyl]oxy-3-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid benzyl ester Formula: C54H75F3O10 MolecularWeight: 941.16251

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=C(C=C(C=C1)C=O)OCC(=O)OC2CC3CC(CCC3(C4C2C5CCC(C5(C(C4)OC(=O)C(F)(F)F)C)C(C)CCC(=O)OCC6=CC=CC=C6)C)O

Isomeric SMILES

CCCCCCCCCCCCOC1=C(C=C(C=C1)C=O)OCC(=O)O[C@@H]2C[C@@H]3C[C@@H](CC[C@@]3([C@@H]4[C@@H]2[C@@H]5CC[C@@H]([C@]5([C@H](C4)OC(=O)C(F)(F)F)C)[C@H](C)CCC(=O)OCC6=CC=CC=C6)C)O

InChI

InChI=1S/C54H75F3O10/c1-5-6-7-8-9-10-11-12-13-17-28-63-44-24-21-38(33-58)29-45(44)64-35-49(61)66-46-31-39-30-40(59)26-27-52(39,3)43-32-47(67-51(62)54(55,56)57)53(4)41(22-23-42(53)50(43)46)36(2)20-25-48(60)65-34-37-18-15-14-16-19-37/h14-16,18-19,21,24,29,33,36,39-43,46-47,50,59H,5-13,17,20,22-23,25-28,30-32,34-35H2,1-4H3/t36-,39+,40-,41-,42+,43+,46-,47+,50+,52+,53-/m1/s1