O1-[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] O7-(2-methylpropoxycarbonyl) heptanedioate

Systemtic Name: O1-[(3S,8R,9S,10R,13R,14S,17R)-10,13-dimethyl-14-oxidanyl-17-(6-oxidanylidenepyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] O7-(2-methylpropoxycarbonyl) heptanedioate Openeye Name: O1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] O7-isobutoxycarbonyl heptanedioate CAS Name: heptanedioic acid O1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester O7-[2-methylpropoxy(oxo)methyl] ester IUPAC Name: 1-O-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 7-O-(2-methylpropoxycarbonyl) heptanedioate Traditional Name: pimelic acid O1-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] ester O7-isobutoxycarbonyl ester Formula: C36H50O9 MolecularWeight: 626.7768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)OC(=O)CCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2=C1)O)C5=COC(=O)C=C5)C)C

Isomeric SMILES

CC(C)COC(=O)OC(=O)CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CCC2=C1)O)C5=COC(=O)C=C5)C)C

InChI

InChI=1S/C36H50O9/c1-23(2)21-43-33(40)45-32(39)9-7-5-6-8-31(38)44-26-14-17-34(3)25(20-26)11-12-29-28(34)15-18-35(4)27(16-19-36(29,35)41)24-10-13-30(37)42-22-24/h10,13,20,22-23,26-29,41H,5-9,11-12,14-19,21H2,1-4H3/t26-,27+,28-,29+,34-,35+,36-/m0/s1