2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate

C169H189F49O63S9-8 — CID 161234854

IUPAC2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC12.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(OC=O)CC4CC(OC=O)CCC4(C)C3CC(OC=O)C12C.Cc1ccc(S(=O)(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.O=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H48F6O11S.C31H42F6O11S.C28H36F6O8S.C24H26F6O9S.C16H14F6O5S.C15H14F6O9S.C11H10F6O6S2.C10H7F7O4S/c1-17(7-10-28(44)51-32(33(35,36)37,34(38,39)40)16-52(45,46)47)23-8-9-24-29-25(15-27(31(23,24)6)50-20(4)43)30(5)12-11-22(48-18(2)41)13-21(30)14-26(29)49-19(3)42;1-17(4-7-25(41)48-29(30(32,33)34,31(35,36)37)13-49(42,43)44)20-5-6-21-26-22(12-24(47-16-40)28(20,21)3)27(2)9-8-19(45-14-38)10-18(27)11-23(26)46-15-39;1-14(4-7-22(38)42-26(27(29,30)31,28(32,33)34)13-43(39,40)41)17-5-6-18-23-19(12-21(37)25(17,18)3)24(2)9-8-16(35)10-15(24)11-20(23)36;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;1-7-2-4-8(5-3-7)25(21,22)23-9(10(12,13)14,11(15,16)17)6-24(18,19)20;11-6-1-3-7(4-2-6)21-8(9(12,13)14,10(15,16)17)5-22(18,19)20/h17,21-27,29H,7-16H2,1-6H3,(H,45,46,47);14-24,26H,4-13H2,1-3H3,(H,42,43,44);14-15,17-19,23H,4-13H2,1-3H3,(H,39,40,41);9-17H,1-8H2,(H,34,35,36);1-7H,8-10H2,(H,23,24,25);5-10H,2-3H2,1H3,(H,25,26,27);2-5H,6H2,1H3,(H,18,19,20);1-4H,5H2,(H,18,19,20)/p-8
InChIKeyUZFUNTZJERVGHG-UHFFFAOYSA-F
MW4447.81 g/mol
LogP27.74
Rot. Bonds57

About 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate

2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate (PubChem CID 161234854) has the molecular formula C169H189F49O63S9-8 and a molecular weight of 4447.81 g/mol. Its IUPAC name is 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate
PubChem CID161234854
Molecular FormulaC169H189F49O63S9-8
Molecular Weight4447.81 g/mol
Exact Mass4444.83
IUPAC Name2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC12.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(OC=O)CC4CC(OC=O)CCC4(C)C3CC(OC=O)C12C.Cc1ccc(S(=O)(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.O=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C34H48F6O11S.C31H42F6O11S.C28H36F6O8S.C24H26F6O9S.C16H14F6O5S.C15H14F6O9S.C11H10F6O6S2.C10H7F7O4S/c1-17(7-10-28(44)51-32(33(35,36)37,34(38,39)40)16-52(45,46)47)23-8-9-24-29-25(15-27(31(23,24)6)50-20(4)43)30(5)12-11-22(48-18(2)41)13-21(30)14-26(29)49-19(3)42;1-17(4-7-25(41)48-29(30(32,33)34,31(35,36)37)13-49(42,43)44)20-5-6-21-26-22(12-24(47-16-40)28(20,21)3)27(2)9-8-19(45-14-38)10-18(27)11-23(26)46-15-39;1-14(4-7-22(38)42-26(27(29,30)31,28(32,33)34)13-43(39,40)41)17-5-6-18-23-19(12-21(37)25(17,18)3)24(2)9-8-16(35)10-15(24)11-20(23)36;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;1-7-2-4-8(5-3-7)25(21,22)23-9(10(12,13)14,11(15,16)17)6-24(18,19)20;11-6-1-3-7(4-2-6)21-8(9(12,13)14,10(15,16)17)5-22(18,19)20/h17,21-27,29H,7-16H2,1-6H3,(H,45,46,47);14-24,26H,4-13H2,1-3H3,(H,42,43,44);14-15,17-19,23H,4-13H2,1-3H3,(H,39,40,41);9-17H,1-8H2,(H,34,35,36);1-7H,8-10H2,(H,23,24,25);5-10H,2-3H2,1H3,(H,25,26,27);2-5H,6H2,1H3,(H,18,19,20);1-4H,5H2,(H,18,19,20)/p-8
InChIKeyUZFUNTZJERVGHG-UHFFFAOYSA-F
XLogP27.74
TPSA974.37 Ų
H-Bond Donors
H-Bond Acceptors63
Rotatable Bonds57
Heavy Atoms290
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004447.81
LogP ≤ 527.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1063

Analyze 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate?
The IUPAC name of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate (CID 161234854) is 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate.
What is the SMILES notation for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate?
The canonical SMILES for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate is CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CCC12.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.CC(CCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C1CCC2C3C(OC=O)CC4CC(OC=O)CCC4(C)C3CC(OC=O)C12C.Cc1ccc(S(=O)(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)C13.O=S(=O)([O-])CC(OCCOc1cccc2ccccc12)(C(F)(F)F)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate?
The InChIKey is UZFUNTZJERVGHG-UHFFFAOYSA-F. The full InChI is InChI=1S/C34H48F6O11S.C31H42F6O11S.C28H36F6O8S.C24H26F6O9S.C16H14F6O5S.C15H14F6O9S.C11H10F6O6S2.C10H7F7O4S/c1-17(7-10-28(44)51-32(33(35,36)37,34(38,39)40)16-52(45,46)47)23-8-9-24-29-25(15-27(31(23,24)6)50-20(4)43)30(5)12-11-22(48-18(2)41)13-21(30)14-26(29)49-19(3)42;1-17(4-7-25(41)48-29(30(32,33)34,31(35,36)37)13-49(42,43)44)20-5-6-21-26-22(12-24(47-16-40)28(20,21)3)27(2)9-8-19(45-14-38)10-18(27)11-23(26)46-15-39;1-14(4-7-22(38)42-26(27(29,30)31,28(32,33)34)13-43(39,40)41)17-5-6-18-23-19(12-21(37)25(17,18)3)24(2)9-8-16(35)10-15(24)11-20(23)36;25-23(26,27)22(24(28,29)30,8-40(34,35)36)39-19(32)15-13-4-12-14(15)18(31)37-16(12)17(13)38-20(33)21-5-9-1-10(6-21)3-11(2-9)7-21;17-15(18,19)14(16(20,21)22,10-28(23,24)25)27-9-8-26-13-7-3-5-11-4-1-2-6-12(11)13;1-4(22)28-9-6-2-5-7(11(23)29-10(5)9)8(6)12(24)30-13(14(16,17)18,15(19,20)21)3-31(25,26)27;1-7-2-4-8(5-3-7)25(21,22)23-9(10(12,13)14,11(15,16)17)6-24(18,19)20;11-6-1-3-7(4-2-6)21-8(9(12,13)14,10(15,16)17)5-22(18,19)20/h17,21-27,29H,7-16H2,1-6H3,(H,45,46,47);14-24,26H,4-13H2,1-3H3,(H,42,43,44);14-15,17-19,23H,4-13H2,1-3H3,(H,39,40,41);9-17H,1-8H2,(H,34,35,36);1-7H,8-10H2,(H,23,24,25);5-10H,2-3H2,1H3,(H,25,26,27);2-5H,6H2,1H3,(H,18,19,20);1-4H,5H2,(H,18,19,20)/p-8.
What are the key properties of 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate?
2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate has a molecular weight of 4447.81 g/mol, XLogP of 27.74, 57 rotatable bonds, 0 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-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]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(2-naphthalen-1-yloxyethoxy)-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(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)pentanoyloxy]-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(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]propane-1-sulfonate is sourced from PubChem (CID 161234854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).