[(1R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-1,5,14-tris(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

Systemtic Name: [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-1,5,14-tris(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,5,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,5,14-trihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,5,14-trihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate Traditional Name: acetic acid [(1R,3S,5S,8R,9S,10S,13R,14S,17R)-1,5,14-trihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C26H36O7 MolecularWeight: 460.55984

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC(C2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C)O

Isomeric SMILES

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

InChI

InChI=1S/C26H36O7/c1-15(27)33-17-12-21(28)24(3)19-6-9-23(2)18(16-4-5-22(29)32-14-16)8-11-26(23,31)20(19)7-10-25(24,30)13-17/h4-5,14,17-21,28,30-31H,6-13H2,1-3H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1