oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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

C80H82N2O14 — CID 166049869

IUPACoxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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
SMILESCC(C)C(C(=O)OCC1CO1)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(C(=O)OCC1CO1)C(C)C)C5=O
InChIInChI=1S/C80H82N2O14/c1-41(2)69(75(87)91-39-51-37-89-51)81-71(83)53-33-57(93-47-25-17-43(18-26-47)77(5,6)7)63-65-59(95-49-29-21-45(22-30-49)79(11,12)13)35-55-62-56(74(86)82(73(55)85)70(42(3)4)76(88)92-40-52-38-90-52)36-60(96-50-31-23-46(24-32-50)80(14,15)16)66(68(62)65)64-58(34-54(72(81)84)61(53)67(63)64)94-48-27-19-44(20-28-48)78(8,9)10/h17-36,41-42,51-52,69-70H,37-40H2,1-16H3
InChIKeyJCFYNBLOBZVXIS-UHFFFAOYSA-N
MW1295.54 g/mol
LogP17.22
Rot. Bonds18

About oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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

oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 166049869) has the molecular formula C80H82N2O14 and a molecular weight of 1295.54 g/mol. Its IUPAC name is oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 Nameoxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 CID166049869
Molecular FormulaC80H82N2O14
Molecular Weight1295.54 g/mol
Exact Mass1294.58
IUPAC Nameoxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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
SMILESCC(C)C(C(=O)OCC1CO1)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(C(=O)OCC1CO1)C(C)C)C5=O
InChIInChI=1S/C80H82N2O14/c1-41(2)69(75(87)91-39-51-37-89-51)81-71(83)53-33-57(93-47-25-17-43(18-26-47)77(5,6)7)63-65-59(95-49-29-21-45(22-30-49)79(11,12)13)35-55-62-56(74(86)82(73(55)85)70(42(3)4)76(88)92-40-52-38-90-52)36-60(96-50-31-23-46(24-32-50)80(14,15)16)66(68(62)65)64-58(34-54(72(81)84)61(53)67(63)64)94-48-27-19-44(20-28-48)78(8,9)10/h17-36,41-42,51-52,69-70H,37-40H2,1-16H3
InChIKeyJCFYNBLOBZVXIS-UHFFFAOYSA-N
XLogP17.22
TPSA189.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.54
LogP ≤ 517.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 166049869) is oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 CC(C)C(C(=O)OCC1CO1)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(C(=O)OCC1CO1)C(C)C)C5=O.
What is the InChIKey of oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 JCFYNBLOBZVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H82N2O14/c1-41(2)69(75(87)91-39-51-37-89-51)81-71(83)53-33-57(93-47-25-17-43(18-26-47)77(5,6)7)63-65-59(95-49-29-21-45(22-30-49)79(11,12)13)35-55-62-56(74(86)82(73(55)85)70(42(3)4)76(88)92-40-52-38-90-52)36-60(96-50-31-23-46(24-32-50)80(14,15)16)66(68(62)65)64-58(34-54(72(81)84)61(53)67(63)64)94-48-27-19-44(20-28-48)78(8,9)10/h17-36,41-42,51-52,69-70H,37-40H2,1-16H3.
What are the key properties of oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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?
oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 1295.54 g/mol, XLogP of 17.22, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-(oxiran-2-ylmethoxy)-1-oxobutan-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 166049869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).