2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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

C89H98N2O18 — CID 167211040

IUPAC2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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
SMILESC=C(C)C(=O)OCCOCCOC(=O)C(C(C)C)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)OCCOCCOC(=O)CC)C(C)C)C5=O
InChIInChI=1S/C89H98N2O18/c1-20-68(92)102-41-37-100-39-43-104-84(98)77(49(2)3)90-79(93)60-45-64(106-56-29-21-52(22-30-56)86(8,9)10)71-73-66(108-58-33-25-54(26-34-58)88(14,15)16)47-62-70-63(82(96)91(81(62)95)78(50(4)5)85(99)105-44-40-101-38-42-103-83(97)51(6)7)48-67(109-59-35-27-55(28-36-59)89(17,18)19)74(76(70)73)72-65(46-61(80(90)94)69(60)75(71)72)107-57-31-23-53(24-32-57)87(11,12)13/h21-36,45-50,77-78H,6,20,37-44H2,1-5,7-19H3
InChIKeyUZNYMFDXGHNPTB-UHFFFAOYSA-N
MW1483.76 g/mol
LogP18.53
Rot. Bonds28

About 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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

2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 167211040) has the molecular formula C89H98N2O18 and a molecular weight of 1483.76 g/mol. Its IUPAC name is 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 Name2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 CID167211040
Molecular FormulaC89H98N2O18
Molecular Weight1483.76 g/mol
Exact Mass1482.68
IUPAC Name2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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
SMILESC=C(C)C(=O)OCCOCCOC(=O)C(C(C)C)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)OCCOCCOC(=O)CC)C(C)C)C5=O
InChIInChI=1S/C89H98N2O18/c1-20-68(92)102-41-37-100-39-43-104-84(98)77(49(2)3)90-79(93)60-45-64(106-56-29-21-52(22-30-56)86(8,9)10)71-73-66(108-58-33-25-54(26-34-58)88(14,15)16)47-62-70-63(82(96)91(81(62)95)78(50(4)5)85(99)105-44-40-101-38-42-103-83(97)51(6)7)48-67(109-59-35-27-55(28-36-59)89(17,18)19)74(76(70)73)72-65(46-61(80(90)94)69(60)75(71)72)107-57-31-23-53(24-32-57)87(11,12)13/h21-36,45-50,77-78H,6,20,37-44H2,1-5,7-19H3
InChIKeyUZNYMFDXGHNPTB-UHFFFAOYSA-N
XLogP18.53
TPSA235.34 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.76
LogP ≤ 518.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 167211040) is 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 C=C(C)C(=O)OCCOCCOC(=O)C(C(C)C)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)OCCOCCOC(=O)CC)C(C)C)C5=O.
What is the InChIKey of 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 UZNYMFDXGHNPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H98N2O18/c1-20-68(92)102-41-37-100-39-43-104-84(98)77(49(2)3)90-79(93)60-45-64(106-56-29-21-52(22-30-56)86(8,9)10)71-73-66(108-58-33-25-54(26-34-58)88(14,15)16)47-62-70-63(82(96)91(81(62)95)78(50(4)5)85(99)105-44-40-101-38-42-103-83(97)51(6)7)48-67(109-59-35-27-55(28-36-59)89(17,18)19)74(76(70)73)72-65(46-61(80(90)94)69(60)75(71)72)107-57-31-23-53(24-32-57)87(11,12)13/h21-36,45-50,77-78H,6,20,37-44H2,1-5,7-19H3.
What are the key properties of 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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?
2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 1483.76 g/mol, XLogP of 18.53, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propanoyloxyethoxy)ethyl 3-methyl-2-[11,14,22,26-tetrakis(4-tert-butylphenoxy)-18-[3-methyl-1-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]-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 167211040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).