oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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

C76H58N2O18 — CID 166049676

IUPACoxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C3=O)c1
InChIInChI=1S/C76H58N2O18/c1-85-43-19-11-23-47(29-43)93-59-33-53-63-54(72(80)77(71(53)79)57(27-41-15-7-5-8-16-41)75(83)91-39-51-37-89-51)35-61(95-49-25-13-21-45(31-49)87-3)67-68-62(96-50-26-14-22-46(32-50)88-4)36-56-64-55(34-60(66(70(64)68)65(59)69(63)67)94-48-24-12-20-44(30-48)86-2)73(81)78(74(56)82)58(28-42-17-9-6-10-18-42)76(84)92-40-52-38-90-52/h5-26,29-36,51-52,57-58H,27-28,37-40H2,1-4H3
InChIKeyBRBIFIQDCFYBHS-UHFFFAOYSA-N
MW1287.30 g/mol
LogP13.24
Rot. Bonds24

About oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 166049676) has the molecular formula C76H58N2O18 and a molecular weight of 1287.30 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 CID166049676
Molecular FormulaC76H58N2O18
Molecular Weight1287.30 g/mol
Exact Mass1286.37
IUPAC Nameoxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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
SMILESCOc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C3=O)c1
InChIInChI=1S/C76H58N2O18/c1-85-43-19-11-23-47(29-43)93-59-33-53-63-54(72(80)77(71(53)79)57(27-41-15-7-5-8-16-41)75(83)91-39-51-37-89-51)35-61(95-49-25-13-21-45(31-49)87-3)67-68-62(96-50-26-14-22-46(32-50)88-4)36-56-64-55(34-60(66(70(64)68)65(59)69(63)67)94-48-24-12-20-44(30-48)86-2)73(81)78(74(56)82)58(28-42-17-9-6-10-18-42)76(84)92-40-52-38-90-52/h5-26,29-36,51-52,57-58H,27-28,37-40H2,1-4H3
InChIKeyBRBIFIQDCFYBHS-UHFFFAOYSA-N
XLogP13.24
TPSA226.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.30
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 166049676) is oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 COc1cccc(Oc2cc3c4c(cc(Oc5cccc(OC)c5)c5c6c(Oc7cccc(OC)c7)cc7c8c(cc(Oc9cccc(OC)c9)c(c2c45)c86)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C7=O)C(=O)N(C(Cc2ccccc2)C(=O)OCC2CO2)C3=O)c1.
What is the InChIKey of oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 BRBIFIQDCFYBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H58N2O18/c1-85-43-19-11-23-47(29-43)93-59-33-53-63-54(72(80)77(71(53)79)57(27-41-15-7-5-8-16-41)75(83)91-39-51-37-89-51)35-61(95-49-25-13-21-45(31-49)87-3)67-68-62(96-50-26-14-22-46(32-50)88-4)36-56-64-55(34-60(66(70(64)68)65(59)69(63)67)94-48-24-12-20-44(30-48)86-2)73(81)78(74(56)82)58(28-42-17-9-6-10-18-42)76(84)92-40-52-38-90-52/h5-26,29-36,51-52,57-58H,27-28,37-40H2,1-4H3.
What are the key properties of oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 1287.30 g/mol, XLogP of 13.24, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-phenyl-2-[11,14,22,26-tetrakis(3-methoxyphenoxy)-18-[1-(oxiran-2-ylmethoxy)-1-oxo-3-phenylpropan-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 166049676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).