3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

C159H207F11O26S6+4 — CID 157159628

About 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)

3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (PubChem CID 157159628) has the molecular formula C159H207F11O26S6+4 and a molecular weight of 2935.76 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).

Molecular Properties

• Compound Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
• PubChem CID: 157159628
• Molecular Formula: C159H207F11O26S6+4
• Molecular Weight: 2935.76 g/mol
• Exact Mass: 2933.30
• IUPAC Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)
• SMILES: C.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(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.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12
• InChI: InChI=1S/C31H43F3O10S.C17H21O2S.C15H20F2O3.C15H22F2O2.C14H18F2O3.C14H20F2O2.2C14H14OS.2C12H15OS.CH4/c1-17(6-9-26(38)43-12-4-5-27(39)44-25(31(32,33)34)16-45(40,41)42)20-7-8-21-28-22(15-24(37)30(20,21)3)29(2)11-10-19(35)13-18(29)14-23(28)36;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h17-18,20-22,25,28H,4-16H2,1-3H3,(H,40,41,42);2-3,6-9H,4-5,10-13H2,1H3;8-11H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-2,5-8H,3-4,9-10H2;2*1-3,6-7H,4-5,8-10H2;1H4/q;+1;;;;;;;2*+1;/p+1/t17?,18-,20+,21-,22-,25?,28-,29-,30+;;;;;;;;;;/m0........../s1
• InChIKey: AMFGTIFPMOEYHS-HWCHSCDSSA-O
• XLogP: 32.54
• TPSA: 393.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2935.76
LogP ≤ 5	32.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) (CID 157159628) is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol).

What is the SMILES notation for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The canonical SMILES for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is C.CC(CCC(=O)OCCCC(=O)OC(CS(=O)(=O)[O-])C(F)(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.CC(F)(F)COC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.O=C(C[S+]1CCCC1)c1ccccc1.O=C(C[S+]1CCCC1)c1ccccc1.Oc1ccc([S+]2CCCC2)c2ccccc12.Oc1ccc([S+]2CCCC2)c2ccccc12.

What is the InChIKey of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

The InChIKey is AMFGTIFPMOEYHS-HWCHSCDSSA-O. The full InChI is InChI=1S/C31H43F3O10S.C17H21O2S.C15H20F2O3.C15H22F2O2.C14H18F2O3.C14H20F2O2.2C14H14OS.2C12H15OS.CH4/c1-17(6-9-26(38)43-12-4-5-27(39)44-25(31(32,33)34)16-45(40,41)42)20-7-8-21-28-22(15-24(37)30(20,21)3)29(2)11-10-19(35)13-18(29)14-23(28)36;1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-13(15,16)7-19-12(18)14-4-8-2-9(5-14)11(17)10(3-8)6-14;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;2*15-13-7-8-14(16-9-3-4-10-16)12-6-2-1-5-11(12)13;2*13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;/h17-18,20-22,25,28H,4-16H2,1-3H3,(H,40,41,42);2-3,6-9H,4-5,10-13H2,1H3;8-11H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;8-10H,2-7H2,1H3;9-11H,2-8H2,1H3;2*1-2,5-8H,3-4,9-10H2;2*1-3,6-7H,4-5,8-10H2;1H4/q;+1;;;;;;;2*+1;/p+1/t17?,18-,20+,21-,22-,25?,28-,29-,30+;;;;;;;;;;/m0........../s1.

What are the key properties of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol)?

3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) has a molecular weight of 2935.76 g/mol, XLogP of 32.54, 36 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;2-[4-[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]pentanoyloxy]butanoyloxy]-3,3,3-trifluoropropane-1-sulfonate;methane;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium;bis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone);bis(4-(thiolan-1-ium-1-yl)naphthalen-1-ol) is sourced from PubChem (CID 157159628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).