2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate

C103H88N4O18 — CID 167229435

About 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate

2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 167229435) has the molecular formula C103H88N4O18 and a molecular weight of 1669.85 g/mol. Its IUPAC name is 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
• PubChem CID: 167229435
• Molecular Formula: C103H88N4O18
• Molecular Weight: 1669.85 g/mol
• Exact Mass: 1668.61
• IUPAC Name: 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate
• SMILES: C=C/C(=C\C=C(/C)Oc1cc2c3c(cc(Oc4ccc(CCOC(=O)C(=C)C)cc4)c4c5c(Oc6ccc(CCOC(=O)C(=C)C)cc6)cc6c7c(cc(Oc8ccc(CCOC(=O)C(=C)C)cc8)c(c1c34)c75)C(=O)N(C(C)C(=O)N(c1ccccc1)c1ccccc1)C6=O)C(=O)N(C(C)C(=O)N(c1ccccc1)c1ccccc1)C2=O)CCOC(=O)C(=C)C
• InChI: InChI=1S/C103H88N4O18/c1-13-67(48-52-118-100(114)60(2)3)35-34-64(10)122-82-56-78-86-79(97(111)104(96(78)110)65(11)94(108)106(71-26-18-14-19-27-71)72-28-20-15-21-29-72)58-84(124-76-44-38-69(39-45-76)50-54-120-102(116)62(6)7)90-91-85(125-77-46-40-70(41-47-77)51-55-121-103(117)63(8)9)59-81-87-80(98(112)105(99(81)113)66(12)95(109)107(73-30-22-16-23-31-73)74-32-24-17-25-33-74)57-83(89(93(87)91)88(82)92(86)90)123-75-42-36-68(37-43-75)49-53-119-101(115)61(4)5/h13-47,56-59,65-66H,1-2,4,6,8,48-55H2,3,5,7,9-12H3/b64-34+,67-35+
• InChIKey: JZNPTKFUMUSNRI-OPYZHDHXSA-N
• XLogP: 20.70
• TPSA: 257.50 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1669.85
LogP ≤ 5	20.70
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': 'acyclic_C=C-O', '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-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate (CID 167229435) is 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate is C=C/C(=C\C=C(/C)Oc1cc2c3c(cc(Oc4ccc(CCOC(=O)C(=C)C)cc4)c4c5c(Oc6ccc(CCOC(=O)C(=C)C)cc6)cc6c7c(cc(Oc8ccc(CCOC(=O)C(=C)C)cc8)c(c1c34)c75)C(=O)N(C(C)C(=O)N(c1ccccc1)c1ccccc1)C6=O)C(=O)N(C(C)C(=O)N(c1ccccc1)c1ccccc1)C2=O)CCOC(=O)C(=C)C.

What is the InChIKey of 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

The InChIKey is JZNPTKFUMUSNRI-OPYZHDHXSA-N. The full InChI is InChI=1S/C103H88N4O18/c1-13-67(48-52-118-100(114)60(2)3)35-34-64(10)122-82-56-78-86-79(97(111)104(96(78)110)65(11)94(108)106(71-26-18-14-19-27-71)72-28-20-15-21-29-72)58-84(124-76-44-38-69(39-45-76)50-54-120-102(116)62(6)7)90-91-85(125-77-46-40-70(41-47-77)51-55-121-103(117)63(8)9)59-81-87-80(98(112)105(99(81)113)66(12)95(109)107(73-30-22-16-23-31-73)74-32-24-17-25-33-74)57-83(89(93(87)91)88(82)92(86)90)123-75-42-36-68(37-43-75)49-53-119-101(115)61(4)5/h13-47,56-59,65-66H,1-2,4,6,8,48-55H2,3,5,7,9-12H3/b64-34+,67-35+.

What are the key properties of 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate?

2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 1669.85 g/mol, XLogP of 20.70, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[22-[(2E,4Z)-5-[2-(2-methylprop-2-enoyloxy)ethyl]hepta-2,4,6-trien-2-yl]oxy-14,26-bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-7,18-bis[1-oxo-1-(N-phenylanilino)propan-2-yl]-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-11-yl]oxy]phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 167229435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).