4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate

C74H66N2O16 — CID 166049751

About 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate

4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate (PubChem CID 166049751) has the molecular formula C74H66N2O16 and a molecular weight of 1239.34 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate.

Molecular Properties

• Compound Name: 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate
• PubChem CID: 166049751
• Molecular Formula: C74H66N2O16
• Molecular Weight: 1239.34 g/mol
• Exact Mass: 1238.44
• IUPAC Name: 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate
• SMILES: C=C(C)C(=O)OCCCCOC(=O)C(C(C)C)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCCCOC(=O)C(=C)C)C(C)C)C5=O
• InChI: InChI=1S/C74H66N2O16/c1-41(2)65(73(83)87-35-23-21-33-85-71(81)43(5)6)75-67(77)49-37-53(89-45-25-13-9-14-26-45)59-61-55(91-47-29-17-11-18-30-47)39-51-58-52(70(80)76(69(51)79)66(42(3)4)74(84)88-36-24-22-34-86-72(82)44(7)8)40-56(92-48-31-19-12-20-32-48)62(64(58)61)60-54(90-46-27-15-10-16-28-46)38-50(68(75)78)57(49)63(59)60/h9-20,25-32,37-42,65-66H,5,7,21-24,33-36H2,1-4,6,8H3
• InChIKey: PTOSPBSPEGRMJF-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 216.88 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.34
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate?

The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate (CID 166049751) is 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate.

What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate?

The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate is C=C(C)C(=O)OCCCCOC(=O)C(C(C)C)N1C(=O)c2cc(Oc3ccccc3)c3c4c(Oc5ccccc5)cc5c6c(cc(Oc7ccccc7)c(c7c(Oc8ccccc8)cc(c2c37)C1=O)c64)C(=O)N(C(C(=O)OCCCCOC(=O)C(=C)C)C(C)C)C5=O.

What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate?

The InChIKey is PTOSPBSPEGRMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H66N2O16/c1-41(2)65(73(83)87-35-23-21-33-85-71(81)43(5)6)75-67(77)49-37-53(89-45-25-13-9-14-26-45)59-61-55(91-47-29-17-11-18-30-47)39-51-58-52(70(80)76(69(51)79)66(42(3)4)74(84)88-36-24-22-34-86-72(82)44(7)8)40-56(92-48-31-19-12-20-32-48)62(64(58)61)60-54(90-46-27-15-10-16-28-46)38-50(68(75)78)57(49)63(59)60/h9-20,25-32,37-42,65-66H,5,7,21-24,33-36H2,1-4,6,8H3.

What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate?

4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate has a molecular weight of 1239.34 g/mol, XLogP of 15.03, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylprop-2-enoyloxy)butyl 3-methyl-2-[18-[3-methyl-1-[4-(2-methylprop-2-enoyloxy)butoxy]-1-oxobutan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-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]butanoate is sourced from PubChem (CID 166049751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).