ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate

C73H98N2O6 — CID 58321638

About ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate

ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate (PubChem CID 58321638) has the molecular formula C73H98N2O6 and a molecular weight of 1099.59 g/mol. Its IUPAC name is ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate
• PubChem CID: 58321638
• Molecular Formula: C73H98N2O6
• Molecular Weight: 1099.59 g/mol
• Exact Mass: 1098.74
• IUPAC Name: ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate
• SMILES: CCC#Cc1cc2c3c(ccc4c5c(C#CC(=O)OCC)cc6c7c(ccc(c1c34)c75)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C2=O
• InChI: InChI=1S/C73H98N2O6/c1-7-13-18-22-26-28-32-36-40-53(38-34-30-24-20-15-9-3)51-74-70(77)59-47-45-58-65-56(43-48-63(76)81-12-6)50-62-67-60(46-44-57(69(65)67)64-55(42-17-11-5)49-61(72(74)79)66(59)68(58)64)71(78)75(73(62)80)52-54(39-35-31-25-21-16-10-4)41-37-33-29-27-23-19-14-8-2/h44-47,49-50,53-54H,7-16,18-41,51-52H2,1-6H3
• InChIKey: QLOIPPYUSUXXGB-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.59
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate?

The IUPAC name of ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate (CID 58321638) is ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate.

What is the SMILES notation for ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate?

The canonical SMILES for ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate is CCC#Cc1cc2c3c(ccc4c5c(C#CC(=O)OCC)cc6c7c(ccc(c1c34)c75)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C6=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C2=O.

What is the InChIKey of ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate?

The InChIKey is QLOIPPYUSUXXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H98N2O6/c1-7-13-18-22-26-28-32-36-40-53(38-34-30-24-20-15-9-3)51-74-70(77)59-47-45-58-65-56(43-48-63(76)81-12-6)50-62-67-60(46-44-57(69(65)67)64-55(42-17-11-5)49-61(72(74)79)66(59)68(58)64)71(78)75(73(62)80)52-54(39-35-31-25-21-16-10-4)41-37-33-29-27-23-19-14-8-2/h44-47,49-50,53-54H,7-16,18-41,51-52H2,1-6H3.

What are the key properties of ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate?

ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate has a molecular weight of 1099.59 g/mol, XLogP of 19.40, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate is sourced from PubChem (CID 58321638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).