sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide

C127H141BF3N4NaO21S — CID 158650441

About sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide

sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide (PubChem CID 158650441) has the molecular formula C127H141BF3N4NaO21S and a molecular weight of 2182.39 g/mol. Its IUPAC name is sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide
• PubChem CID: 158650441
• Molecular Formula: C127H141BF3N4NaO21S
• Molecular Weight: 2182.39 g/mol
• Exact Mass: 2180.98
• IUPAC Name: sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide
• SMILES: Cc1ccc2cc(C)c([C@@H](CO)OC(C)(C)C)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.Cc1ccc2cc(C)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.Cc1ccc2cc(C)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2c1.Cc1ccc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.OB(O)c1ccc2c3c(ccnc13)CCO2.[Na+].[OH-]
• InChI: InChI=1S/C34H39NO4.C29H29NO4.C29H31NO3.C24H31F3O6S.C11H10BNO3.Na.H2O/c1-20-9-10-23-18-21(2)28(27(39-34(6,7)8)19-38-32(36)33(3,4)5)30(25(23)17-20)24-11-12-26-29-22(14-16-37-26)13-15-35-31(24)29;1-16-6-7-19-15-17(2)23(27(28(31)32)34-29(3,4)5)25(21(19)14-16)20-8-9-22-24-18(11-13-33-22)10-12-30-26(20)24;1-17-6-7-20-15-18(2)25(24(16-31)33-29(3,4)5)27(22(20)14-17)21-8-9-23-26-19(11-13-32-23)10-12-30-28(21)26;1-14-9-10-16-12-15(2)19(20(17(16)11-14)33-34(29,30)24(25,26)27)18(32-23(6,7)8)13-31-21(28)22(3,4)5;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;;/h9-13,15,17-18,27H,14,16,19H2,1-8H3;6-10,12,14-15,27H,11,13H2,1-5H3,(H,31,32);6-10,12,14-15,24,31H,11,13,16H2,1-5H3;9-12,18H,13H2,1-8H3;1-3,5,14-15H,4,6H2;;1H2/q;;;;;+1;/p-1/t2*27-;24-;18-;;;/m1011.../s1
• InChIKey: IBMGKRMKEKPWRR-MPUOBMQPSA-M
• XLogP: 23.86
• TPSA: 349.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.39
LogP ≤ 5	23.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide?

The IUPAC name of sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide (CID 158650441) is sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide.

What is the SMILES notation for sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide?

The canonical SMILES for sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide is Cc1ccc2cc(C)c([C@@H](CO)OC(C)(C)C)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.Cc1ccc2cc(C)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.Cc1ccc2cc(C)c([C@@H](COC(=O)C(C)(C)C)OC(C)(C)C)c(OS(=O)(=O)C(F)(F)F)c2c1.Cc1ccc2cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c5c(ccnc35)CCO4)c2c1.OB(O)c1ccc2c3c(ccnc13)CCO2.[Na+].[OH-].

What is the InChIKey of sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide?

The InChIKey is IBMGKRMKEKPWRR-MPUOBMQPSA-M. The full InChI is InChI=1S/C34H39NO4.C29H29NO4.C29H31NO3.C24H31F3O6S.C11H10BNO3.Na.H2O/c1-20-9-10-23-18-21(2)28(27(39-34(6,7)8)19-38-32(36)33(3,4)5)30(25(23)17-20)24-11-12-26-29-22(14-16-37-26)13-15-35-31(24)29;1-16-6-7-19-15-17(2)23(27(28(31)32)34-29(3,4)5)25(21(19)14-16)20-8-9-22-24-18(11-13-33-22)10-12-30-26(20)24;1-17-6-7-20-15-18(2)25(24(16-31)33-29(3,4)5)27(22(20)14-17)21-8-9-23-26-19(11-13-32-23)10-12-30-28(21)26;1-14-9-10-16-12-15(2)19(20(17(16)11-14)33-34(29,30)24(25,26)27)18(32-23(6,7)8)13-31-21(28)22(3,4)5;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;;/h9-13,15,17-18,27H,14,16,19H2,1-8H3;6-10,12,14-15,27H,11,13H2,1-5H3,(H,31,32);6-10,12,14-15,24,31H,11,13,16H2,1-5H3;9-12,18H,13H2,1-8H3;1-3,5,14-15H,4,6H2;;1H2/q;;;;;+1;/p-1/t2*27-;24-;18-;;;/m1011.../s1.

What are the key properties of sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide?

sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide has a molecular weight of 2182.39 g/mol, XLogP of 23.86, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[3,7-dimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;[(2S)-2-[3,7-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;hydroxide is sourced from PubChem (CID 158650441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).