oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate

C78H64N4O14 — CID 166049596

IUPACoxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5C)c5c6c(Oc7ccc(C)cc7C)cc7c8c(cc(Oc9ccc(C)cc9C)c(c2c45)c86)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C3=O)c(C)c1
InChIInChI=1S/C78H64N4O14/c1-39-9-13-57(43(5)25-39)93-61-31-51-65-52(74(84)81(73(51)83)55(29-47-17-21-79-22-18-47)77(87)91-37-49-35-89-49)33-63(95-59-15-11-41(3)27-45(59)7)69-70-64(96-60-16-12-42(4)28-46(60)8)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)94-58-14-10-40(2)26-44(58)6)75(85)82(76(54)86)56(30-48-19-23-80-24-20-48)78(88)92-38-50-36-90-50/h9-28,31-34,49-50,55-56H,29-30,35-38H2,1-8H3
InChIKeyXVHSANTTYPFPLC-UHFFFAOYSA-N
MW1281.38 g/mol
LogP14.46
Rot. Bonds20

About oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate

oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate (PubChem CID 166049596) has the molecular formula C78H64N4O14 and a molecular weight of 1281.38 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate
PubChem CID166049596
Molecular FormulaC78H64N4O14
Molecular Weight1281.38 g/mol
Exact Mass1280.44
IUPAC Nameoxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5C)c5c6c(Oc7ccc(C)cc7C)cc7c8c(cc(Oc9ccc(C)cc9C)c(c2c45)c86)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C3=O)c(C)c1
InChIInChI=1S/C78H64N4O14/c1-39-9-13-57(43(5)25-39)93-61-31-51-65-52(74(84)81(73(51)83)55(29-47-17-21-79-22-18-47)77(87)91-37-49-35-89-49)33-63(95-59-15-11-41(3)27-45(59)7)69-70-64(96-60-16-12-42(4)28-46(60)8)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)94-58-14-10-40(2)26-44(58)6)75(85)82(76(54)86)56(30-48-19-23-80-24-20-48)78(88)92-38-50-36-90-50/h9-28,31-34,49-50,55-56H,29-30,35-38H2,1-8H3
InChIKeyXVHSANTTYPFPLC-UHFFFAOYSA-N
XLogP14.46
TPSA215.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.38
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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'}

Analyze oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate?
The IUPAC name of oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate (CID 166049596) is oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate.
What is the SMILES notation for oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate?
The canonical SMILES for oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate is Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5C)c5c6c(Oc7ccc(C)cc7C)cc7c8c(cc(Oc9ccc(C)cc9C)c(c2c45)c86)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccncc2)C(=O)OCC2CO2)C3=O)c(C)c1.
What is the InChIKey of oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate?
The InChIKey is XVHSANTTYPFPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64N4O14/c1-39-9-13-57(43(5)25-39)93-61-31-51-65-52(74(84)81(73(51)83)55(29-47-17-21-79-22-18-47)77(87)91-37-49-35-89-49)33-63(95-59-15-11-41(3)27-45(59)7)69-70-64(96-60-16-12-42(4)28-46(60)8)34-54-66-53(32-62(68(72(66)70)67(61)71(65)69)94-58-14-10-40(2)26-44(58)6)75(85)82(76(54)86)56(30-48-19-23-80-24-20-48)78(88)92-38-50-36-90-50/h9-28,31-34,49-50,55-56H,29-30,35-38H2,1-8H3.
What are the key properties of oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate?
oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate has a molecular weight of 1281.38 g/mol, XLogP of 14.46, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis(2,4-dimethylphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-pyridin-4-ylpropan-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]propanoate is sourced from PubChem (CID 166049596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).