2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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

C43H56N4O7 — CID 102404507

About 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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

2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 102404507) has the molecular formula C43H56N4O7 and a molecular weight of 740.94 g/mol. Its IUPAC name is 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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: 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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: 102404507
• Molecular Formula: C43H56N4O7
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.41
• IUPAC Name: 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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)=C6CC5)[C@@H](CCC(=O)OCCOCCOCCOCCOC(C)=O)[C@@H]4C)c(C)c3CC
• InChI: InChI=1S/C43H56N4O7/c1-8-30-25(3)35-22-37-28(6)33(12-13-41(49)54-21-19-52-17-15-50-14-16-51-18-20-53-29(7)48)43(46-37)34-11-10-32-27(5)38(47-42(32)34)24-40-31(9-2)26(4)36(45-40)23-39(30)44-35/h22-24,28,33,44-45H,8-21H2,1-7H3/b35-22-,36-23-,37-22-,38-24-,39-23-,40-24-,43-34-/t28-,33-/m0/s1
• InChIKey: UWCKJECELDPSTA-YYAQKASZSA-N
• XLogP: 7.76
• TPSA: 137.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 102404507) is 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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)=C6CC5)[C@@H](CCC(=O)OCCOCCOCCOCCOC(C)=O)[C@@H]4C)c(C)c3CC.

What is the InChIKey of 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 UWCKJECELDPSTA-YYAQKASZSA-N. The full InChI is InChI=1S/C43H56N4O7/c1-8-30-25(3)35-22-37-28(6)33(12-13-41(49)54-21-19-52-17-15-50-14-16-51-18-20-53-29(7)48)43(46-37)34-11-10-32-27(5)38(47-42(32)34)24-40-31(9-2)26(4)36(45-40)23-39(30)44-35/h22-24,28,33,44-45H,8-21H2,1-7H3/b35-22-,36-23-,37-22-,38-24-,39-23-,40-24-,43-34-/t28-,33-/m0/s1.

What are the key properties of 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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?

2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 740.94 g/mol, XLogP of 7.76, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-acetyloxyethoxy)ethoxy]ethoxy]ethyl 3-[(21S,22S)-11,16-diethyl-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 102404507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).