potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C62H81KN6O4 — CID 159495228

About potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 159495228) has the molecular formula C62H81KN6O4 and a molecular weight of 1013.47 g/mol. Its IUPAC name is potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 159495228
• Molecular Formula: C62H81KN6O4
• Molecular Weight: 1013.47 g/mol
• Exact Mass: 1012.60
• IUPAC Name: potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)OC)(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.C[O-].[K+]
• InChI: InChI=1S/C22H28N2O2.C20H26N2.C19H24N2O.CH3O.K/c1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-2;/h5-6,9,14-15,20,23H,4,7-8,10-12H2,1-3H3;4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1H3;/q;;;-1;+1/t14?,15-,20?,22-;13?,14-,17-,20?;11?,12-,16-,19?;;/m000../s1
• InChIKey: LYRSZVOSLPJGST-OEFLXRTKSA-N
• XLogP: 7.41
• TPSA: 126.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.47
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The IUPAC name of potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 159495228) is potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

What is the SMILES notation for potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The canonical SMILES for potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CC[C@H]1CC2CN3CCc4c([nH]c5ccc(C)cc45)[C@@](C(=O)OC)(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CC[C@H]1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.C[O-].[K+].

What is the InChIKey of potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The InChIKey is LYRSZVOSLPJGST-OEFLXRTKSA-N. The full InChI is InChI=1S/C22H28N2O2.C20H26N2.C19H24N2O.CH3O.K/c1-4-15-10-14-11-22(21(25)26-3)19-16(7-8-24(12-14)20(15)22)17-9-13(2)5-6-18(17)23-19;1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;1-2;/h5-6,9,14-15,20,23H,4,7-8,10-12H2,1-3H3;4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;1H3;/q;;;-1;+1/t14?,15-,20?,22-;13?,14-,17-,20?;11?,12-,16-,19?;;/m000../s1.

What are the key properties of potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 1013.47 g/mol, XLogP of 7.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;(1R,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;(1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methanolate;methyl (1R,17S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 159495228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).