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

C183H264F12O69S6-6 — CID 159096540

IUPACbis(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
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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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
InChIInChI=1S/2C34H50F2O13S.C31H44F2O13S.2C28H44F2O10S.C28H38F2O10S/c2*1-18(7-10-29(40)45-13-14-46-31(41)34(35,36)50(42,43)44)24-8-9-25-30-26(17-28(33(24,25)6)49-21(4)39)32(5)12-11-23(47-19(2)37)15-22(32)16-27(30)48-20(3)38;1-18(4-7-26(37)42-10-11-43-28(38)31(32,33)47(39,40)41)21-5-6-22-27-23(14-25(46-17-36)30(21,22)3)29(2)9-8-20(44-15-34)12-19(29)13-24(27)45-16-35;3*1-15(4-7-23(34)39-10-11-40-25(35)28(29,30)41(36,37)38)18-5-6-19-24-20(14-22(33)27(18,19)3)26(2)9-8-17(31)12-16(26)13-21(24)32/h2*18,22-28,30H,7-17H2,1-6H3,(H,42,43,44);15-25,27H,4-14H2,1-3H3,(H,39,40,41);2*15-22,24,31-33H,4-14H2,1-3H3,(H,36,37,38);15-16,18-20,24H,4-14H2,1-3H3,(H,36,37,38)/p-6/t2*18-,22+,23?,24-,25+,26+,27?,28?,30+,32+,33-;18-,19+,20?,21-,22+,23+,24?,25?,27+,29+,30-;2*15-,16+,17?,18-,19+,20+,21?,22?,24+,26+,27-;15-,16+,18-,19+,20+,24+,26+,27-/m111111/s1
InChIKeyKCSYSHGOZFHLEI-MXPIPYBQSA-H
MW3988.43 g/mol
LogP20.12
Rot. Bonds66

About 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

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 (PubChem CID 159096540) has the molecular formula C183H264F12O69S6-6 and a molecular weight of 3988.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID159096540
Molecular FormulaC183H264F12O69S6-6
Molecular Weight3988.43 g/mol
Exact Mass3985.53
IUPAC Namebis(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
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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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
InChIInChI=1S/2C34H50F2O13S.C31H44F2O13S.2C28H44F2O10S.C28H38F2O10S/c2*1-18(7-10-29(40)45-13-14-46-31(41)34(35,36)50(42,43)44)24-8-9-25-30-26(17-28(33(24,25)6)49-21(4)39)32(5)12-11-23(47-19(2)37)15-22(32)16-27(30)48-20(3)38;1-18(4-7-26(37)42-10-11-43-28(38)31(32,33)47(39,40)41)21-5-6-22-27-23(14-25(46-17-36)30(21,22)3)29(2)9-8-20(44-15-34)12-19(29)13-24(27)45-16-35;3*1-15(4-7-23(34)39-10-11-40-25(35)28(29,30)41(36,37)38)18-5-6-19-24-20(14-22(33)27(18,19)3)26(2)9-8-17(31)12-16(26)13-21(24)32/h2*18,22-28,30H,7-17H2,1-6H3,(H,42,43,44);15-25,27H,4-14H2,1-3H3,(H,39,40,41);2*15-22,24,31-33H,4-14H2,1-3H3,(H,36,37,38);15-16,18-20,24H,4-14H2,1-3H3,(H,36,37,38)/p-6/t2*18-,22+,23?,24-,25+,26+,27?,28?,30+,32+,33-;18-,19+,20?,21-,22+,23+,24?,25?,27+,29+,30-;2*15-,16+,17?,18-,19+,20+,21?,22?,24+,26+,27-;15-,16+,18-,19+,20+,24+,26+,27-/m111111/s1
InChIKeyKCSYSHGOZFHLEI-MXPIPYBQSA-H
XLogP20.12
TPSA1068.09 Ų
H-Bond Donors6
H-Bond Acceptors69
Rotatable Bonds66
Heavy Atoms270
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003988.43
LogP ≤ 520.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1069

Analyze 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 with MolForge

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Related Compounds

[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
[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-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
2-(adamantane-1-carbonyloxy)ethanesulfonate;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]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(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]oxyethanesulfonate;tris(triphenylsulfanium)
CID 159115782
3,3,3-trifluoro-2-(trifluoromethyl)-2-[(4R)-4-[(8R,9S,14S)-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]oxypropane-1-sulfonate
CID 59445722
sodium 5-[(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]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 58463114
[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-[(4R)-4-[(8R,9S,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]oxyethanesulfonic acid
CID 88859305
2-[(4R)-4-[(8R,9S,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]oxyethanesulfonic acid
CID 88859306
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]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
CID 160519069
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
1,1,3,3,3-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.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)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.C[C@H](CCC(=O)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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)OCCOC(=O)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.
What is the InChIKey of 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?
The InChIKey is KCSYSHGOZFHLEI-MXPIPYBQSA-H. The full InChI is InChI=1S/2C34H50F2O13S.C31H44F2O13S.2C28H44F2O10S.C28H38F2O10S/c2*1-18(7-10-29(40)45-13-14-46-31(41)34(35,36)50(42,43)44)24-8-9-25-30-26(17-28(33(24,25)6)49-21(4)39)32(5)12-11-23(47-19(2)37)15-22(32)16-27(30)48-20(3)38;1-18(4-7-26(37)42-10-11-43-28(38)31(32,33)47(39,40)41)21-5-6-22-27-23(14-25(46-17-36)30(21,22)3)29(2)9-8-20(44-15-34)12-19(29)13-24(27)45-16-35;3*1-15(4-7-23(34)39-10-11-40-25(35)28(29,30)41(36,37)38)18-5-6-19-24-20(14-22(33)27(18,19)3)26(2)9-8-17(31)12-16(26)13-21(24)32/h2*18,22-28,30H,7-17H2,1-6H3,(H,42,43,44);15-25,27H,4-14H2,1-3H3,(H,39,40,41);2*15-22,24,31-33H,4-14H2,1-3H3,(H,36,37,38);15-16,18-20,24H,4-14H2,1-3H3,(H,36,37,38)/p-6/t2*18-,22+,23?,24-,25+,26+,27?,28?,30+,32+,33-;18-,19+,20?,21-,22+,23+,24?,25?,27+,29+,30-;2*15-,16+,17?,18-,19+,20+,21?,22?,24+,26+,27-;15-,16+,18-,19+,20+,24+,26+,27-/m111111/s1.
What are the key properties of 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?
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 has a molecular weight of 3988.43 g/mol, XLogP of 20.12, 66 rotatable bonds, 6 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159096540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).