[4-[13-methyl-16,17-bis(oxidanyl)-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] tris(fluoranyl)methanesulfonate

Systemtic Name: [4-[13-methyl-16,17-bis(oxidanyl)-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl] tris(fluoranyl)methanesulfonate Openeye Name: [4-(16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)phenyl] trifluoromethanesulfonate CAS Name: trifluoromethanesulfonic acid [4-(16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)phenyl] ester IUPAC Name: [4-(16,17-dihydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)phenyl] trifluoromethanesulfonate Traditional Name: trifluoromethanesulfonic acid [4-(16,17-dihydroxy-3-keto-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl)phenyl] ester Formula: C28H29F3O6S MolecularWeight: 550.58647

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC1(C(CC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)OS(=O)(=O)C(F)(F)F)C)O)O

Isomeric SMILES

CC#CC1(C(CC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)OS(=O)(=O)C(F)(F)F)C)O)O

InChI

InChI=1S/C28H29F3O6S/c1-3-12-27(34)24(33)14-23-21-10-6-17-13-18(32)7-11-20(17)25(21)22(15-26(23,27)2)16-4-8-19(9-5-16)37-38(35,36)28(29,30)31/h4-5,8-9,13,21-24,33-34H,6-7,10-11,14-15H2,1-2H3