[4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate

C94H94N2O16 — CID 166049925

About [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate

[4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate (PubChem CID 166049925) has the molecular formula C94H94N2O16 and a molecular weight of 1507.78 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate.

Molecular Properties

• Compound Name: [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate
• PubChem CID: 166049925
• Molecular Formula: C94H94N2O16
• Molecular Weight: 1507.78 g/mol
• Exact Mass: 1506.66
• IUPAC Name: [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate
• SMILES: CC(C)CC(C(=O)Oc1ccc(OCC2CO2)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)Oc1ccc(OCC2CO2)cc1)C5=O
• InChI: InChI=1S/C94H94N2O16/c1-51(2)41-71(89(101)111-63-37-33-57(34-38-63)103-47-65-49-105-65)95-85(97)67-43-73(107-59-25-17-53(18-26-59)91(5,6)7)79-81-75(109-61-29-21-55(22-30-61)93(11,12)13)45-69-78-70(88(100)96(87(69)99)72(42-52(3)4)90(102)112-64-39-35-58(36-40-64)104-48-66-50-106-66)46-76(110-62-31-23-56(24-32-62)94(14,15)16)82(84(78)81)80-74(44-68(86(95)98)77(67)83(79)80)108-60-27-19-54(20-28-60)92(8,9)10/h17-40,43-46,51-52,65-66,71-72H,41-42,47-50H2,1-16H3
• InChIKey: LCVCKNCHTIODTJ-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 207.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.78
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate?

The IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate (CID 166049925) is [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate.

What is the SMILES notation for [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate?

The canonical SMILES for [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate is CC(C)CC(C(=O)Oc1ccc(OCC2CO2)cc1)N1C(=O)c2cc(Oc3ccc(C(C)(C)C)cc3)c3c4c(Oc5ccc(C(C)(C)C)cc5)cc5c6c(cc(Oc7ccc(C(C)(C)C)cc7)c(c7c(Oc8ccc(C(C)(C)C)cc8)cc(c2c37)C1=O)c64)C(=O)N(C(CC(C)C)C(=O)Oc1ccc(OCC2CO2)cc1)C5=O.

What is the InChIKey of [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate?

The InChIKey is LCVCKNCHTIODTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H94N2O16/c1-51(2)41-71(89(101)111-63-37-33-57(34-38-63)103-47-65-49-105-65)95-85(97)67-43-73(107-59-25-17-53(18-26-59)91(5,6)7)79-81-75(109-61-29-21-55(22-30-61)93(11,12)13)45-69-78-70(88(100)96(87(69)99)72(42-52(3)4)90(102)112-64-39-35-58(36-40-64)104-48-66-50-106-66)46-76(110-62-31-23-56(24-32-62)94(14,15)16)82(84(78)81)80-74(44-68(86(95)98)77(67)83(79)80)108-60-27-19-54(20-28-60)92(8,9)10/h17-40,43-46,51-52,65-66,71-72H,41-42,47-50H2,1-16H3.

What are the key properties of [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate?

[4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate has a molecular weight of 1507.78 g/mol, XLogP of 20.88, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(oxiran-2-ylmethoxy)phenyl] 4-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[4-methyl-1-[4-(oxiran-2-ylmethoxy)phenoxy]-1-oxopentan-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]pentanoate is sourced from PubChem (CID 166049925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).