sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide

C94H104BClN3NaO15 — CID 158288532

About sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide

sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide (PubChem CID 158288532) has the molecular formula C94H104BClN3NaO15 and a molecular weight of 1585.13 g/mol. Its IUPAC name is sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide
• PubChem CID: 158288532
• Molecular Formula: C94H104BClN3NaO15
• Molecular Weight: 1585.13 g/mol
• Exact Mass: 1583.71
• IUPAC Name: sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide
• SMILES: CB(O)O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Cl)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(C)c(C)ccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.[Na+].[OH-]
• InChI: InChI=1S/C32H35NO4.C31H32ClNO4.C30H31NO4.CH5BO2.Na.H2O/c1-8-35-31(34)30(37-32(5,6)7)26-19(3)17-24-20(4)18(2)9-10-22(24)28(26)23-11-12-25-27-21(14-16-36-25)13-15-33-29(23)27;1-7-35-30(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;1-16-7-8-20-22(18(16)3)15-17(2)24(28(29(32)33)35-30(4,5)6)26(20)21-9-10-23-25-19(12-14-34-23)11-13-31-27(21)25;1-2(3)4;;/h9-13,15,17,30H,8,14,16H2,1-7H3;8-12,14,16,29H,7,13,15H2,1-6H3;7-11,13,15,28H,12,14H2,1-6H3,(H,32,33);3-4H,1H3;;1H2/q;;;;+1;/p-1/t30-;29-;28-;;;/m000.../s1
• InChIKey: GLBPPEQJZGTKHO-KHCYHPQISA-M
• XLogP: 17.79
• 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	1585.13
LogP ≤ 5	17.79
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-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide?

The IUPAC name of sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide (CID 158288532) is sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide.

What is the SMILES notation for sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide?

The canonical SMILES for sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide is CB(O)O.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(C)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(Cl)c(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.Cc1cc2c(C)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-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide?

The InChIKey is GLBPPEQJZGTKHO-KHCYHPQISA-M. The full InChI is InChI=1S/C32H35NO4.C31H32ClNO4.C30H31NO4.CH5BO2.Na.H2O/c1-8-35-31(34)30(37-32(5,6)7)26-19(3)17-24-20(4)18(2)9-10-22(24)28(26)23-11-12-25-27-21(14-16-36-25)13-15-33-29(23)27;1-7-35-30(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;1-16-7-8-20-22(18(16)3)15-17(2)24(28(29(32)33)35-30(4,5)6)26(20)21-9-10-23-25-19(12-14-34-23)11-13-31-27(21)25;1-2(3)4;;/h9-13,15,17,30H,8,14,16H2,1-7H3;8-12,14,16,29H,7,13,15H2,1-6H3;7-11,13,15,28H,12,14H2,1-6H3,(H,32,33);3-4H,1H3;;1H2/q;;;;+1;/p-1/t30-;29-;28-;;;/m000.../s1.

What are the key properties of sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide?

sodium;ethyl (2S)-2-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide has a molecular weight of 1585.13 g/mol, XLogP of 17.79, 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-[5-chloro-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;ethyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetate;methylboronic acid;(2S)-2-[(2-methylpropan-2-yl)oxy]-2-[3,5,6-trimethyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]acetic acid;hydroxide is sourced from PubChem (CID 158288532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).