[3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate

C98H98N2O18 — CID 166049675

About [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate

[3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate (PubChem CID 166049675) has the molecular formula C98H98N2O18 and a molecular weight of 1591.86 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate.

Molecular Properties

• Compound Name: [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate
• PubChem CID: 166049675
• Molecular Formula: C98H98N2O18
• Molecular Weight: 1591.86 g/mol
• Exact Mass: 1590.68
• IUPAC Name: [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate
• SMILES: C=C(C)C(=O)Oc1cccc(OC(=O)C(CCOC(C)C)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4C)c4c5c(Oc6ccc(C(C)C)cc6C)cc6c7c(cc(Oc8ccc(C(C)C)cc8C)c(c8c(Oc9ccc(C(C)C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(CCOC(C)C)C(=O)Oc2cccc(OC(=O)C(=C)C)c2)C6=O)c1
• InChI: InChI=1S/C98H98N2O18/c1-49(2)61-27-31-75(57(17)39-61)115-79-45-69-83-70(92(102)99(91(69)101)73(35-37-109-55(13)14)97(107)113-67-25-21-23-65(43-67)111-95(105)53(9)10)47-81(117-77-33-29-63(51(5)6)41-59(77)19)87-88-82(118-78-34-30-64(52(7)8)42-60(78)20)48-72-84-71(46-80(86(90(84)88)85(79)89(83)87)116-76-32-28-62(50(3)4)40-58(76)18)93(103)100(94(72)104)74(36-38-110-56(15)16)98(108)114-68-26-22-24-66(44-68)112-96(106)54(11)12/h21-34,39-52,55-56,73-74H,9,11,35-38H2,1-8,10,12-20H3
• InChIKey: NIIDMWAKDGZEMO-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 235.34 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.86
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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'}

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate?

The IUPAC name of [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate (CID 166049675) is [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate.

What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate?

The canonical SMILES for [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate is C=C(C)C(=O)Oc1cccc(OC(=O)C(CCOC(C)C)N2C(=O)c3cc(Oc4ccc(C(C)C)cc4C)c4c5c(Oc6ccc(C(C)C)cc6C)cc6c7c(cc(Oc8ccc(C(C)C)cc8C)c(c8c(Oc9ccc(C(C)C)cc9C)cc(c3c48)C2=O)c75)C(=O)N(C(CCOC(C)C)C(=O)Oc2cccc(OC(=O)C(=C)C)c2)C6=O)c1.

What is the InChIKey of [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate?

The InChIKey is NIIDMWAKDGZEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H98N2O18/c1-49(2)61-27-31-75(57(17)39-61)115-79-45-69-83-70(92(102)99(91(69)101)73(35-37-109-55(13)14)97(107)113-67-25-21-23-65(43-67)111-95(105)53(9)10)47-81(117-77-33-29-63(51(5)6)41-59(77)19)87-88-82(118-78-34-30-64(52(7)8)42-60(78)20)48-72-84-71(46-80(86(90(84)88)85(79)89(83)87)116-76-32-28-62(50(3)4)40-58(76)18)93(103)100(94(72)104)74(36-38-110-56(15)16)98(108)114-68-26-22-24-66(44-68)112-96(106)54(11)12/h21-34,39-52,55-56,73-74H,9,11,35-38H2,1-8,10,12-20H3.

What are the key properties of [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate?

[3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate has a molecular weight of 1591.86 g/mol, XLogP of 22.37, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylprop-2-enoyloxy)phenyl] 4-propan-2-yloxy-2-[11,14,22,26-tetrakis(2-methyl-4-propan-2-ylphenoxy)-18-[1-[3-(2-methylprop-2-enoyloxy)phenoxy]-1-oxo-4-propan-2-yloxybutan-2-yl]-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]butanoate is sourced from PubChem (CID 166049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).