sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide

C53H69N6NaO7 — CID 159302448

About sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide

sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide (PubChem CID 159302448) has the molecular formula C53H69N6NaO7 and a molecular weight of 925.16 g/mol. Its IUPAC name is sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide
• PubChem CID: 159302448
• Molecular Formula: C53H69N6NaO7
• Molecular Weight: 925.16 g/mol
• Exact Mass: 924.51
• IUPAC Name: sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide
• SMILES: CC.CC.CC.CC.CC.CC.COC(=O)c1ccc2c(C)c3n(c2c1)CC(=O)Nn1ccc2cccc-3c21.Cc1c2n(c3cc(C(=O)O)ccc13)CC(=O)Nn1ccc3cccc-2c31.[Na+].[OH-]
• InChI: InChI=1S/C21H17N3O3.C20H15N3O3.6C2H6.Na.H2O/c1-12-15-7-6-14(21(26)27-2)10-17(15)23-11-18(25)22-24-9-8-13-4-3-5-16(19(12)23)20(13)24;1-11-14-6-5-13(20(25)26)9-16(14)22-10-17(24)21-23-8-7-12-3-2-4-15(18(11)22)19(12)23;6*1-2;;/h3-10H,11H2,1-2H3,(H,22,25);2-9H,10H2,1H3,(H,21,24)(H,25,26);6*1-2H3;;1H2/q;;;;;;;;+1;/p-1
• InChIKey: LBMSEHLITIAAMK-UHFFFAOYSA-M
• XLogP: 9.78
• TPSA: 171.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.16
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide?

The IUPAC name of sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide (CID 159302448) is sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide?

The canonical SMILES for sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide is CC.CC.CC.CC.CC.CC.COC(=O)c1ccc2c(C)c3n(c2c1)CC(=O)Nn1ccc2cccc-3c21.Cc1c2n(c3cc(C(=O)O)ccc13)CC(=O)Nn1ccc3cccc-2c31.[Na+].[OH-].

What is the InChIKey of sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide?

The InChIKey is LBMSEHLITIAAMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17N3O3.C20H15N3O3.6C2H6.Na.H2O/c1-12-15-7-6-14(21(26)27-2)10-17(15)23-11-18(25)22-24-9-8-13-4-3-5-16(19(12)23)20(13)24;1-11-14-6-5-13(20(25)26)9-16(14)22-10-17(24)21-23-8-7-12-3-2-4-15(18(11)22)19(12)23;6*1-2;;/h3-10H,11H2,1-2H3,(H,22,25);2-9H,10H2,1H3,(H,21,24)(H,25,26);6*1-2H3;;1H2/q;;;;;;;;+1;/p-1.

What are the key properties of sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide?

sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide has a molecular weight of 925.16 g/mol, XLogP of 9.78, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethane;methyl 3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate;3-methyl-12-oxo-10,13,14-triazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylic acid;hydroxide is sourced from PubChem (CID 159302448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).