2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

C125H137F20O29S7+ — CID 157482179

About 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (PubChem CID 157482179) has the molecular formula C125H137F20O29S7+ and a molecular weight of 2707.87 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
• PubChem CID: 157482179
• Molecular Formula: C125H137F20O29S7+
• Molecular Weight: 2707.87 g/mol
• Exact Mass: 2705.70
• IUPAC Name: 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate
• SMILES: CC(OC(=O)CC[C@@H](C)[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(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C13
• InChI: InChI=1S/C27H38F2O8S.C23H27F3O9S.4C16H16F3OS.C11H11F3O8S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;24-23(25,26)14(8-36(30,31)32)33-19(27)15-13-4-12-16(15)20(28)34-17(12)18(13)35-21(29)22-5-9-1-10(6-22)3-11(2-9)7-22;4*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;12-11(13,14)5(2-23(17,18)19)22-9(15)6-3-1-4-8(20-3)7(6)10(16)21-4/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);9-18H,1-8H2,(H,30,31,32);4*1-2,5-8H,3-4,9-11H2;3-8H,1-2H2,(H,17,18,19)/q;;4*+1;/p-3/t14-,15?,16+,18-,19+,20+,24+,25+,26-;;;;;;/m1....../s1
• InChIKey: BWHBOJUBBIGERN-WCIBGQOHSA-K
• XLogP: 23.54
• TPSA: 426.76 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2707.87
LogP ≤ 5	23.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate (CID 157482179) is 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate.

What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is CC(OC(=O)CC[C@@H](C)[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(F)(F)S(=O)(=O)[O-].FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.FC(F)(F)COc1ccc([S+]2CCCC2)c2ccccc12.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)C1C2CC3OC(=O)C1C3O2.O=C1OC2C3CC(C2OC(=O)C24CC5CC(CC(C5)C2)C4)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C13.

What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

The InChIKey is BWHBOJUBBIGERN-WCIBGQOHSA-K. The full InChI is InChI=1S/C27H38F2O8S.C23H27F3O9S.4C16H16F3OS.C11H11F3O8S/c1-14(5-8-23(33)37-15(2)27(28,29)38(34,35)36)18-6-7-19-24-20(13-22(32)26(18,19)4)25(3)10-9-17(30)11-16(25)12-21(24)31;24-23(25,26)14(8-36(30,31)32)33-19(27)15-13-4-12-16(15)20(28)34-17(12)18(13)35-21(29)22-5-9-1-10(6-22)3-11(2-9)7-22;4*17-16(18,19)11-20-14-7-8-15(21-9-3-4-10-21)13-6-2-1-5-12(13)14;12-11(13,14)5(2-23(17,18)19)22-9(15)6-3-1-4-8(20-3)7(6)10(16)21-4/h14-16,18-20,24H,5-13H2,1-4H3,(H,34,35,36);9-18H,1-8H2,(H,30,31,32);4*1-2,5-8H,3-4,9-11H2;3-8H,1-2H2,(H,17,18,19)/q;;4*+1;/p-3/t14-,15?,16+,18-,19+,20+,24+,25+,26-;;;;;;/m1....../s1.

What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate?

2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate has a molecular weight of 2707.87 g/mol, XLogP of 23.54, 29 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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]oxy-1,1-difluoropropane-1-sulfonate;tetrakis(1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium);3,3,3-trifluoro-2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxypropane-1-sulfonate is sourced from PubChem (CID 157482179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).