oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate

C93H74N2O16 — CID 167210825

About oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate

oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate (PubChem CID 167210825) has the molecular formula C93H74N2O16 and a molecular weight of 1475.61 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate.

Molecular Properties

• Compound Name: oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate
• PubChem CID: 167210825
• Molecular Formula: C93H74N2O16
• Molecular Weight: 1475.61 g/mol
• Exact Mass: 1474.50
• IUPAC Name: oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate
• SMILES: C=C(C)/C=C(C)\C=C(/C)Oc1cc2c3c(cc(Oc4cc(C)cc(C)c4)c4c5c(Oc6cc(C)cc(C)c6)cc6c7c(cc(Oc8cc(C)cc(C)c8)c(c1c34)c75)C(=O)N(C(Cc1cccc3c1oc1ccccc13)C(=O)OCC1CO1)C6=O)C(=O)N(C(Cc1cccc3c1oc1ccccc13)C(=O)OCC1CO1)C2=O
• InChI: InChI=1S/C93H74N2O16/c1-46(2)25-47(3)29-54(10)106-74-38-66-78-67(89(97)94(88(66)96)70(92(100)104-44-60-42-102-60)36-55-17-15-21-64-62-19-11-13-23-72(62)110-86(55)64)40-76(108-58-32-50(6)27-51(7)33-58)82-83-77(109-59-34-52(8)28-53(9)35-59)41-69-79-68(39-75(81(85(79)83)80(74)84(78)82)107-57-30-48(4)26-49(5)31-57)90(98)95(91(69)99)71(93(101)105-45-61-43-103-61)37-56-18-16-22-65-63-20-12-14-24-73(63)111-87(56)65/h11-35,38-41,60-61,70-71H,1,36-37,42-45H2,2-10H3/b47-25-,54-29+
• InChIKey: NPQCPWVGBZOUNW-LGCMDOLKSA-N
• XLogP: 19.87
• TPSA: 215.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.61
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate?

The IUPAC name of oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate (CID 167210825) is oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate.

What is the SMILES notation for oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate?

The canonical SMILES for oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate is C=C(C)/C=C(C)\C=C(/C)Oc1cc2c3c(cc(Oc4cc(C)cc(C)c4)c4c5c(Oc6cc(C)cc(C)c6)cc6c7c(cc(Oc8cc(C)cc(C)c8)c(c1c34)c75)C(=O)N(C(Cc1cccc3c1oc1ccccc13)C(=O)OCC1CO1)C6=O)C(=O)N(C(Cc1cccc3c1oc1ccccc13)C(=O)OCC1CO1)C2=O.

What is the InChIKey of oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate?

The InChIKey is NPQCPWVGBZOUNW-LGCMDOLKSA-N. The full InChI is InChI=1S/C93H74N2O16/c1-46(2)25-47(3)29-54(10)106-74-38-66-78-67(89(97)94(88(66)96)70(92(100)104-44-60-42-102-60)36-55-17-15-21-64-62-19-11-13-23-72(62)110-86(55)64)40-76(108-58-32-50(6)27-51(7)33-58)82-83-77(109-59-34-52(8)28-53(9)35-59)41-69-79-68(39-75(81(85(79)83)80(74)84(78)82)107-57-30-48(4)26-49(5)31-57)90(98)95(91(69)99)71(93(101)105-45-61-43-103-61)37-56-18-16-22-65-63-20-12-14-24-73(63)111-87(56)65/h11-35,38-41,60-61,70-71H,1,36-37,42-45H2,2-10H3/b47-25-,54-29+.

What are the key properties of oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate?

oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate has a molecular weight of 1475.61 g/mol, XLogP of 19.87, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for oxiran-2-ylmethyl 3-dibenzofuran-4-yl-2-[18-[3-dibenzofuran-4-yl-1-(oxiran-2-ylmethoxy)-1-oxopropan-2-yl]-14-[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-2-yl]oxy-11,22,26-tris(3,5-dimethylphenoxy)-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]propanoate is sourced from PubChem (CID 167210825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).