sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide

C91H95BClF3N3NaO15 — CID 158074427

About sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide

sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide (PubChem CID 158074427) has the molecular formula C91H95BClF3N3NaO15 and a molecular weight of 1597.02 g/mol. Its IUPAC name is sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide
• PubChem CID: 158074427
• Molecular Formula: C91H95BClF3N3NaO15
• Molecular Weight: 1597.02 g/mol
• Exact Mass: 1595.64
• IUPAC Name: sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide
• SMILES: CB(O)O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)c(Cl)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(F)c(C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-]
• InChI: InChI=1S/C31H32FNO4.C30H29ClFNO4.C29H28FNO4.CH5BO2.Na.H2O/c1-7-35-30(34)29(37-31(4,5)6)24-18(3)16-22-20(9-8-17(2)27(22)32)26(24)21-10-11-23-25-19(13-15-36-23)12-14-33-28(21)25;1-6-35-29(34)28(37-30(3,4)5)23-16(2)15-20-18(7-9-21(31)26(20)32)25(23)19-8-10-22-24-17(12-14-36-22)11-13-33-27(19)24;1-15-6-7-18-20(25(15)30)14-16(2)22(27(28(32)33)35-29(3,4)5)24(18)19-8-9-21-23-17(11-13-34-21)10-12-31-26(19)23;1-2(3)4;;/h8-12,14,16,29H,7,13,15H2,1-6H3;7-11,13,15,28H,6,12,14H2,1-5H3;6-10,12,14,27H,11,13H2,1-5H3,(H,32,33);3-4H,1H3;;1H2/q;;;;+1;/p-1/t29-;28-;27-;;;/m000.../s1
• InChIKey: FMESYIXOGKSMDF-OJLYQWQESA-M
• XLogP: 17.28
• TPSA: 254.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.02
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide?

The IUPAC name of sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide (CID 158074427) is sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide.

What is the SMILES notation for sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide?

The canonical SMILES for sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide is CB(O)O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(F)c(Cl)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(F)c(C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-].

What is the InChIKey of sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide?

The InChIKey is FMESYIXOGKSMDF-OJLYQWQESA-M. The full InChI is InChI=1S/C31H32FNO4.C30H29ClFNO4.C29H28FNO4.CH5BO2.Na.H2O/c1-7-35-30(34)29(37-31(4,5)6)24-18(3)16-22-20(9-8-17(2)27(22)32)26(24)21-10-11-23-25-19(13-15-36-23)12-14-33-28(21)25;1-6-35-29(34)28(37-30(3,4)5)23-16(2)15-20-18(7-9-21(31)26(20)32)25(23)19-8-10-22-24-17(12-14-36-22)11-13-33-27(19)24;1-15-6-7-18-20(25(15)30)14-16(2)22(27(28(32)33)35-29(3,4)5)24(18)19-8-9-21-23-17(11-13-34-21)10-12-31-26(19)23;1-2(3)4;;/h8-12,14,16,29H,7,13,15H2,1-6H3;7-11,13,15,28H,6,12,14H2,1-5H3;6-10,12,14,27H,11,13H2,1-5H3,(H,32,33);3-4H,1H3;;1H2/q;;;;+1;/p-1/t29-;28-;27-;;;/m000.../s1.

What are the key properties of sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide?

sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide has a molecular weight of 1597.02 g/mol, XLogP of 17.28, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl (2S)-2-[6-chloro-5-fluoro-3-methyl-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]acetate;ethyl (2S)-2-[5-fluoro-3,6-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]acetate;(2S)-2-[5-fluoro-3,6-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;methylboronic acid;hydroxide is sourced from PubChem (CID 158074427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).