2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

C80H78N2O18 — CID 166050167

About 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate

2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (PubChem CID 166050167) has the molecular formula C80H78N2O18 and a molecular weight of 1355.50 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

Molecular Properties

• Compound Name: 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• PubChem CID: 166050167
• Molecular Formula: C80H78N2O18
• Molecular Weight: 1355.50 g/mol
• Exact Mass: 1354.52
• IUPAC Name: 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate
• SMILES: C=C(C)C(=O)OCCOCCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCCOCCOC(=O)C(=C)C)C5=O
• InChI: InChI=1S/C80H78N2O18/c1-43(2)37-59(79(89)95-35-31-91-29-33-93-77(87)45(5)6)81-73(83)55-39-61(97-51-21-13-47(9)14-22-51)67-69-63(99-53-25-17-49(11)18-26-53)41-57-66-58(76(86)82(75(57)85)60(38-44(3)4)80(90)96-36-32-92-30-34-94-78(88)46(7)8)42-64(100-54-27-19-50(12)20-28-54)70(72(66)69)68-62(98-52-23-15-48(10)16-24-52)40-56(74(81)84)65(55)71(67)68/h13-28,39-44,59-60H,5,7,29-38H2,1-4,6,8-12H3
• InChIKey: ONWJDXIWLJEICI-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 235.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.50
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate (CID 166050167) is 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate.

What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is C=C(C)C(=O)OCCOCCOC(=O)C(CC(C)C)N1C(=O)c2cc(Oc3ccc(C)cc3)c3c4c(Oc5ccc(C)cc5)cc5c6c(cc(Oc7ccc(C)cc7)c(c7c(Oc8ccc(C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)OCCOCCOC(=O)C(=C)C)C5=O.

What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

The InChIKey is ONWJDXIWLJEICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H78N2O18/c1-43(2)37-59(79(89)95-35-31-91-29-33-93-77(87)45(5)6)81-73(83)55-39-61(97-51-21-13-47(9)14-22-51)67-69-63(99-53-25-17-49(11)18-26-53)41-57-66-58(76(86)82(75(57)85)60(38-44(3)4)80(90)96-36-32-92-30-34-94-78(88)46(7)8)42-64(100-54-27-19-50(12)20-28-54)70(72(66)69)68-62(98-52-23-15-48(10)16-24-52)40-56(74(81)84)65(55)71(67)68/h13-28,39-44,59-60H,5,7,29-38H2,1-4,6,8-12H3.

What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate?

2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate has a molecular weight of 1355.50 g/mol, XLogP of 15.52, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-methyl-2-[18-[4-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]pentanoate is sourced from PubChem (CID 166050167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).