methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate

C36H44N4O5 — CID 11767261

About methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate

methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate (PubChem CID 11767261) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
• PubChem CID: 11767261
• Molecular Formula: C36H44N4O5
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.33
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(OCCO)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CCO
• InChI: InChI=1S/C36H44N4O5/c1-7-22-18(2)27-16-31-23(10-11-41)19(3)26(38-31)15-28-20(4)24(8-9-33(43)44-6)35(39-28)25-14-32(45-13-12-42)34-21(5)29(40-36(25)34)17-30(22)37-27/h15-17,20,24,32,37-38,41-42H,7-14H2,1-6H3/b26-15-,27-16-,28-15-,29-17-,30-17-,31-16-,35-25-/t20-,24-,32?/m0/s1
• InChIKey: PQYYOUHTQBMITJ-FBPRCAOSSA-N
• XLogP: 5.73
• TPSA: 133.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate (CID 11767261) is methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate.

What is the SMILES notation for methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The canonical SMILES for methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)C(C)=C6C(OCCO)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3CCO.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

The InChIKey is PQYYOUHTQBMITJ-FBPRCAOSSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-7-22-18(2)27-16-31-23(10-11-41)19(3)26(38-31)15-28-20(4)24(8-9-33(43)44-6)35(39-28)25-14-32(45-13-12-42)34-21(5)29(40-36(25)34)17-30(22)37-27/h15-17,20,24,32,37-38,41-42H,7-14H2,1-6H3/b26-15-,27-16-,28-15-,29-17-,30-17-,31-16-,35-25-/t20-,24-,32?/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate?

methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate has a molecular weight of 612.77 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-(2-hydroxyethoxy)-16-(2-hydroxyethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate is sourced from PubChem (CID 11767261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).