[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate

C193H270F21O66S5-5 — CID 158710278

IUPAC[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate
SMILESCC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OCC(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C
InChIInChI=1S/C36H54F2O13S.C34H47F5O13S.C33H48F2O13S.C30H45F5O10S.C30H39F5O10S.C30H42F2O7/c1-20(9-12-32(43)47-15-7-8-31(42)48-19-36(37,38)52(44,45)46)26-10-11-27-33-28(18-30(35(26,27)6)51-23(4)41)34(5)14-13-25(49-21(2)39)16-24(34)17-29(33)50-22(3)40;1-19(6-9-27(43)48-12-4-5-28(44)52-30(33(35,36)37)34(38,39)53(45,46)47)22-7-8-23-29-24(15-26(51-18-42)32(22,23)3)31(2)11-10-21(49-16-40)13-20(31)14-25(29)50-17-41;1-20(6-9-29(40)44-12-4-5-28(39)45-16-33(34,35)49(41,42)43)23-7-8-24-30-25(15-27(48-19-38)32(23,24)3)31(2)11-10-22(46-17-36)13-21(31)14-26(30)47-18-37;2*1-15(4-7-23(39)44-11-9-24(40)45-26(29(31,32)33)30(34,35)46(41,42)43)18-5-6-19-25-20(14-22(38)28(18,19)3)27(2)10-8-17(36)12-16(27)13-21(25)37;1-17(5-8-25(36)38-12-10-26(37)39-16-29(3,31)32)20-6-7-21-27-22(15-24(35)30(20,21)4)28(2)11-9-19(33)13-18(28)14-23(27)34/h20,24-30,33H,7-19H2,1-6H3,(H,44,45,46);16-26,29-30H,4-15H2,1-3H3,(H,45,46,47);17-27,30H,4-16H2,1-3H3,(H,41,42,43);15-22,25-26,36-38H,4-14H2,1-3H3,(H,41,42,43);15-16,18-20,25-26H,4-14H2,1-3H3,(H,41,42,43);17-18,20-22,27H,5-16H2,1-4H3/p-5/t20-,24+,25?,26-,27+,28+,29?,30?,33+,34+,35-;19-,20+,21?,22-,23+,24+,25?,26?,29+,30?,31+,32-;20-,21+,22?,23-,24+,25+,26?,27?,30+,31+,32-;15-,16+,17?,18-,19+,20+,21?,22?,25+,26?,27+,28-;15-,16+,18-,19+,20+,25+,26?,27+,28-;17-,18+,20-,21+,22+,27+,28+,30-/m111111/s1
InChIKeyIIPYNKQHRFIBTN-SUSJQRQWSA-I
MW4205.51 g/mol
LogP27.40
Rot. Bonds77

About [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate

[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate (PubChem CID 158710278) has the molecular formula C193H270F21O66S5-5 and a molecular weight of 4205.51 g/mol. Its IUPAC name is [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate.

Molecular Properties

Compound Name[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate
PubChem CID158710278
Molecular FormulaC193H270F21O66S5-5
Molecular Weight4205.51 g/mol
Exact Mass4202.61
IUPAC Name[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate
SMILESCC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OCC(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C
InChIInChI=1S/C36H54F2O13S.C34H47F5O13S.C33H48F2O13S.C30H45F5O10S.C30H39F5O10S.C30H42F2O7/c1-20(9-12-32(43)47-15-7-8-31(42)48-19-36(37,38)52(44,45)46)26-10-11-27-33-28(18-30(35(26,27)6)51-23(4)41)34(5)14-13-25(49-21(2)39)16-24(34)17-29(33)50-22(3)40;1-19(6-9-27(43)48-12-4-5-28(44)52-30(33(35,36)37)34(38,39)53(45,46)47)22-7-8-23-29-24(15-26(51-18-42)32(22,23)3)31(2)11-10-21(49-16-40)13-20(31)14-25(29)50-17-41;1-20(6-9-29(40)44-12-4-5-28(39)45-16-33(34,35)49(41,42)43)23-7-8-24-30-25(15-27(48-19-38)32(23,24)3)31(2)11-10-22(46-17-36)13-21(31)14-26(30)47-18-37;2*1-15(4-7-23(39)44-11-9-24(40)45-26(29(31,32)33)30(34,35)46(41,42)43)18-5-6-19-25-20(14-22(38)28(18,19)3)27(2)10-8-17(36)12-16(27)13-21(25)37;1-17(5-8-25(36)38-12-10-26(37)39-16-29(3,31)32)20-6-7-21-27-22(15-24(35)30(20,21)4)28(2)11-9-19(33)13-18(28)14-23(27)34/h20,24-30,33H,7-19H2,1-6H3,(H,44,45,46);16-26,29-30H,4-15H2,1-3H3,(H,45,46,47);17-27,30H,4-16H2,1-3H3,(H,41,42,43);15-22,25-26,36-38H,4-14H2,1-3H3,(H,41,42,43);15-16,18-20,25-26H,4-14H2,1-3H3,(H,41,42,43);17-18,20-22,27H,5-16H2,1-4H3/p-5/t20-,24+,25?,26-,27+,28+,29?,30?,33+,34+,35-;19-,20+,21?,22-,23+,24+,25?,26?,29+,30?,31+,32-;20-,21+,22?,23-,24+,25+,26?,27?,30+,31+,32-;15-,16+,17?,18-,19+,20+,21?,22?,25+,26?,27+,28-;15-,16+,18-,19+,20+,25+,26?,27+,28-;17-,18+,20-,21+,22+,27+,28+,30-/m111111/s1
InChIKeyIIPYNKQHRFIBTN-SUSJQRQWSA-I
XLogP27.40
TPSA1001.41 Ų
H-Bond Donors3
H-Bond Acceptors66
Rotatable Bonds77
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004205.51
LogP ≤ 527.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1066

Analyze [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1,1-difluoro-2-oxo-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethoxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethoxy]ethanesulfonate;bis(1,1-difluoro-2-oxo-2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethoxy]ethanesulfonate);2-[2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 159096540
[2-oxo-2-(2-piperidin-4-ylpropan-2-yloxy)ethyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13,14-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-piperidin-4-ylpropan-2-yl (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2-piperidin-4-ylpropan-2-yl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159558077
1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid
CID 118886312
1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate
CID 140660149
1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonic acid
CID 118886311
2-[4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-[3-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 159308816
[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118886310
2-[4-[(5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 170533072
2-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(7,12-diacetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[3-(2,2-dimethylpropanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;pentakis(triphenylsulfanium)
CID 157221277
2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-[4-(7,12-diacetyloxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;pentakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium;tris(triphenylsulfanium)
CID 159451000
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 76623973
2-[4-[(5S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 134530561

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate?
The IUPAC name of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate (CID 158710278) is [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate.
What is the SMILES notation for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate?
The canonical SMILES for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate is CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC(O)[C@]12C.C[C@H](CCC(=O)OCCC(=O)OCC(C)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C.C[C@H](CCC(=O)OCCCC(=O)OCC(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(OC=O)C[C@@H]4CC(OC=O)CC[C@]4(C)[C@H]3CC(OC=O)[C@]12C.
What is the InChIKey of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate?
The InChIKey is IIPYNKQHRFIBTN-SUSJQRQWSA-I. The full InChI is InChI=1S/C36H54F2O13S.C34H47F5O13S.C33H48F2O13S.C30H45F5O10S.C30H39F5O10S.C30H42F2O7/c1-20(9-12-32(43)47-15-7-8-31(42)48-19-36(37,38)52(44,45)46)26-10-11-27-33-28(18-30(35(26,27)6)51-23(4)41)34(5)14-13-25(49-21(2)39)16-24(34)17-29(33)50-22(3)40;1-19(6-9-27(43)48-12-4-5-28(44)52-30(33(35,36)37)34(38,39)53(45,46)47)22-7-8-23-29-24(15-26(51-18-42)32(22,23)3)31(2)11-10-21(49-16-40)13-20(31)14-25(29)50-17-41;1-20(6-9-29(40)44-12-4-5-28(39)45-16-33(34,35)49(41,42)43)23-7-8-24-30-25(15-27(48-19-38)32(23,24)3)31(2)11-10-22(46-17-36)13-21(31)14-26(30)47-18-37;2*1-15(4-7-23(39)44-11-9-24(40)45-26(29(31,32)33)30(34,35)46(41,42)43)18-5-6-19-25-20(14-22(38)28(18,19)3)27(2)10-8-17(36)12-16(27)13-21(25)37;1-17(5-8-25(36)38-12-10-26(37)39-16-29(3,31)32)20-6-7-21-27-22(15-24(35)30(20,21)4)28(2)11-9-19(33)13-18(28)14-23(27)34/h20,24-30,33H,7-19H2,1-6H3,(H,44,45,46);16-26,29-30H,4-15H2,1-3H3,(H,45,46,47);17-27,30H,4-16H2,1-3H3,(H,41,42,43);15-22,25-26,36-38H,4-14H2,1-3H3,(H,41,42,43);15-16,18-20,25-26H,4-14H2,1-3H3,(H,41,42,43);17-18,20-22,27H,5-16H2,1-4H3/p-5/t20-,24+,25?,26-,27+,28+,29?,30?,33+,34+,35-;19-,20+,21?,22-,23+,24+,25?,26?,29+,30?,31+,32-;20-,21+,22?,23-,24+,25+,26?,27?,30+,31+,32-;15-,16+,17?,18-,19+,20+,21?,22?,25+,26?,27+,28-;15-,16+,18-,19+,20+,25+,26?,27+,28-;17-,18+,20-,21+,22+,27+,28+,30-/m111111/s1.
What are the key properties of [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate?
[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate has a molecular weight of 4205.51 g/mol, XLogP of 27.40, 77 rotatable bonds, 3 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;1,1-difluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]ethanesulfonate;2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]propane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]propane-1-sulfonate is sourced from PubChem (CID 158710278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).