2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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

C74H70N2O16 — CID 167211015

IUPAC2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OCCOC2CCO2)C7=O)C(=O)N(C(CC(C)C)C(=O)OCCOCC2CO2)C3=O)cc1
InChIInChI=1S/C74H70N2O16/c1-39(2)31-54(73(81)86-28-27-83-37-49-38-88-49)75-69(77)50-33-56(89-45-17-9-41(5)10-18-45)63-65-58(91-47-21-13-43(7)14-22-47)35-52-62-53(72(80)76(71(52)79)55(32-40(3)4)74(82)87-30-29-85-60-25-26-84-60)36-59(92-48-23-15-44(8)16-24-48)66(68(62)65)64-57(90-46-19-11-42(6)12-20-46)34-51(70(75)78)61(50)67(63)64/h9-24,33-36,39-40,49,54-55,60H,25-32,37-38H2,1-8H3
InChIKeyZUTGHMSUUNUBRR-UHFFFAOYSA-N
MW1243.37 g/mol
LogP14.43
Rot. Bonds25

About 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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

2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 167211015) has the molecular formula C74H70N2O16 and a molecular weight of 1243.37 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 Name2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 CID167211015
Molecular FormulaC74H70N2O16
Molecular Weight1243.37 g/mol
Exact Mass1242.47
IUPAC Name2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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
SMILESCc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OCCOC2CCO2)C7=O)C(=O)N(C(CC(C)C)C(=O)OCCOCC2CO2)C3=O)cc1
InChIInChI=1S/C74H70N2O16/c1-39(2)31-54(73(81)86-28-27-83-37-49-38-88-49)75-69(77)50-33-56(89-45-17-9-41(5)10-18-45)63-65-58(91-47-21-13-43(7)14-22-47)35-52-62-53(72(80)76(71(52)79)55(32-40(3)4)74(82)87-30-29-85-60-25-26-84-60)36-59(92-48-23-15-44(8)16-24-48)66(68(62)65)64-57(90-46-19-11-42(6)12-20-46)34-51(70(75)78)61(50)67(63)64/h9-24,33-36,39-40,49,54-55,60H,25-32,37-38H2,1-8H3
InChIKeyZUTGHMSUUNUBRR-UHFFFAOYSA-N
XLogP14.43
TPSA204.50 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.37
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 167211015) is 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 Cc1ccc(Oc2cc3c4c(cc(Oc5ccc(C)cc5)c5c6c(Oc7ccc(C)cc7)cc7c8c(cc(Oc9ccc(C)cc9)c(c2c45)c86)C(=O)N(C(CC(C)C)C(=O)OCCOC2CCO2)C7=O)C(=O)N(C(CC(C)C)C(=O)OCCOCC2CO2)C3=O)cc1.
What is the InChIKey of 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 ZUTGHMSUUNUBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70N2O16/c1-39(2)31-54(73(81)86-28-27-83-37-49-38-88-49)75-69(77)50-33-56(89-45-17-9-41(5)10-18-45)63-65-58(91-47-21-13-43(7)14-22-47)35-52-62-53(72(80)76(71(52)79)55(32-40(3)4)74(82)87-30-29-85-60-25-26-84-60)36-59(92-48-23-15-44(8)16-24-48)66(68(62)65)64-57(90-46-19-11-42(6)12-20-46)34-51(70(75)78)61(50)67(63)64/h9-24,33-36,39-40,49,54-55,60H,25-32,37-38H2,1-8H3.
What are the key properties of 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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?
2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 1243.37 g/mol, XLogP of 14.43, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethoxy)ethyl 4-methyl-2-[18-[4-methyl-1-[2-(oxetan-2-yloxy)ethoxy]-1-oxopentan-2-yl]-11,14,22,26-tetrakis(4-methylphenoxy)-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 167211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).