2-[9-[(7R,13S,16R)-13-methyl-3,16-bis(oxidanyl)spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]nonyl]-2-[3,3,4,4,5,5,6,6,6-nonakis(fluoranyl)hexyl]propanedioic acid

Systemtic Name: 2-[9-[(7R,13S,16R)-13-methyl-3,16-bis(oxidanyl)spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]nonyl]-2-[3,3,4,4,5,5,6,6,6-nonakis(fluoranyl)hexyl]propanedioic acid Openeye Name: 2-[9-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]nonyl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid CAS Name: 2-[9-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-7-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]yl]nonyl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid IUPAC Name: 2-[9-[(7R,13S,16R)-3,16-dihydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]nonyl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioic acid Traditional Name: 2-[9-[(7R,13S,16R)-3,16-dihydroxy-13-methyl-spiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-7-yl]nonyl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)malonic acid Formula: C38H49F9O6 MolecularWeight: 772.777689

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CC(C24CC4)O)C(CC5=C3C=CC(=C5)O)CCCCCCCCCC(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O

Isomeric SMILES

C[C@]12CCC3C(C1C[C@H](C24CC4)O)[C@@H](CC5=C3C=CC(=C5)O)CCCCCCCCCC(CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O

InChI

InChI=1S/C38H49F9O6/c1-32-14-12-26-25-11-10-24(48)20-23(25)19-22(29(26)27(32)21-28(49)34(32)16-17-34)9-7-5-3-2-4-6-8-13-33(30(50)51,31(52)53)15-18-35(39,40)36(41,42)37(43,44)38(45,46)47/h10-11,20,22,26-29,48-49H,2-9,12-19,21H2,1H3,(H,50,51)(H,52,53)/t22-,26?,27?,28-,29?,32+/m1/s1