[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]carbonylsulfanylmethylsulfanylcarbonyl]-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

Systemtic Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]carbonylsulfanylmethylsulfanylcarbonyl]-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate Openeye Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylmethylsulfanylcarbonyl]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate CAS Name: propanoic acid [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[[[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(1-oxopropoxy)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-oxomethyl]thio]methylthio]-oxomethyl]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]sulfanylmethylsulfanylcarbonyl]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate Traditional Name: propionic acid [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-3-keto-10,13,16-trimethyl-17-propionyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]thio]methylthio]carbonyl-6,9-difluoro-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C49H60F4O10S2 MolecularWeight: 949.118313

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCSC(=O)C5(C(CC6C5(CC(C7(C6CC(C8=CC(=O)C=CC87C)F)F)O)C)C)OC(=O)CC

Isomeric SMILES

CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCSC(=O)[C@]5([C@@H](C[C@@H]6[C@@]5(C[C@@H]([C@]7([C@H]6C[C@@H](C8=CC(=O)C=C[C@@]87C)F)F)O)C)C)OC(=O)CC

InChI

InChI=1S/C49H60F4O10S2/c1-9-38(58)62-48(24(3)15-28-30-19-34(50)32-17-26(54)11-13-42(32,5)46(30,52)36(56)21-44(28,48)7)40(60)64-23-65-41(61)49(63-39(59)10-2)25(4)16-29-31-20-35(51)33-18-27(55)12-14-43(33,6)47(31,53)37(57)22-45(29,49)8/h11-14,17-18,24-25,28-31,34-37,56-57H,9-10,15-16,19-23H2,1-8H3/t24-,25-,28+,29+,30+,31+,34+,35+,36+,37+,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1