1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate

C92H98N8O8 — CID 46896083

IUPAC1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCCCc1cccc(-c2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-7)c2cccc(-c3cccc(CCCOC(=O)CC(=O)OC(C)(C)C)c3)c62)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-5)c1
InChIInChI=1S/C92H98N8O8/c1-87(2,3)59-45-57(46-60(49-59)88(4,5)6)65-35-23-39-69-77(65)85-97-79-67-37-21-33-63(55-31-19-27-53(43-55)29-25-41-105-71(101)51-73(103)107-91(13,14)15)75(67)84(93-79)96-82-70-40-24-36-66(58-47-61(89(7,8)9)50-62(48-58)90(10,11)12)78(70)86(100-82)98-80-68-38-22-34-64(76(68)83(94-80)95-81(69)99-85)56-32-20-28-54(44-56)30-26-42-106-72(102)52-74(104)108-92(16,17)18/h19-24,27-28,31-40,43-50H,25-26,29-30,41-42,51-52H2,1-18H3,(H2,93,94,95,96,97,98,99,100)
InChIKeyYHHNXSWXWHNBMU-UHFFFAOYSA-N
MW1443.84 g/mol
LogP21.14
Rot. Bonds16

About 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate

1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate (PubChem CID 46896083) has the molecular formula C92H98N8O8 and a molecular weight of 1443.84 g/mol. Its IUPAC name is 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate.

Molecular Properties

Compound Name1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate
PubChem CID46896083
Molecular FormulaC92H98N8O8
Molecular Weight1443.84 g/mol
Exact Mass1442.75
IUPAC Name1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate
SMILESCC(C)(C)OC(=O)CC(=O)OCCCc1cccc(-c2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-7)c2cccc(-c3cccc(CCCOC(=O)CC(=O)OC(C)(C)C)c3)c62)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-5)c1
InChIInChI=1S/C92H98N8O8/c1-87(2,3)59-45-57(46-60(49-59)88(4,5)6)65-35-23-39-69-77(65)85-97-79-67-37-21-33-63(55-31-19-27-53(43-55)29-25-41-105-71(101)51-73(103)107-91(13,14)15)75(67)84(93-79)96-82-70-40-24-36-66(58-47-61(89(7,8)9)50-62(48-58)90(10,11)12)78(70)86(100-82)98-80-68-38-22-34-64(76(68)83(94-80)95-81(69)99-85)56-32-20-28-54(44-56)30-26-42-106-72(102)52-74(104)108-92(16,17)18/h19-24,27-28,31-40,43-50H,25-26,29-30,41-42,51-52H2,1-18H3,(H2,93,94,95,96,97,98,99,100)
InChIKeyYHHNXSWXWHNBMU-UHFFFAOYSA-N
XLogP21.14
TPSA214.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.84
LogP ≤ 521.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate?
The IUPAC name of 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate (CID 46896083) is 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate.
What is the SMILES notation for 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate?
The canonical SMILES for 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate is CC(C)(C)OC(=O)CC(=O)OCCCc1cccc(-c2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-7)c2cccc(-c3cccc(CCCOC(=O)CC(=O)OC(C)(C)C)c3)c62)-c2cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-5)c1.
What is the InChIKey of 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate?
The InChIKey is YHHNXSWXWHNBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H98N8O8/c1-87(2,3)59-45-57(46-60(49-59)88(4,5)6)65-35-23-39-69-77(65)85-97-79-67-37-21-33-63(55-31-19-27-53(43-55)29-25-41-105-71(101)51-73(103)107-91(13,14)15)75(67)84(93-79)96-82-70-40-24-36-66(58-47-61(89(7,8)9)50-62(48-58)90(10,11)12)78(70)86(100-82)98-80-68-38-22-34-64(76(68)83(94-80)95-81(69)99-85)56-32-20-28-54(44-56)30-26-42-106-72(102)52-74(104)108-92(16,17)18/h19-24,27-28,31-40,43-50H,25-26,29-30,41-42,51-52H2,1-18H3,(H2,93,94,95,96,97,98,99,100).
What are the key properties of 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate?
1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate has a molecular weight of 1443.84 g/mol, XLogP of 21.14, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[3-[14,32-bis(3,5-ditert-butylphenyl)-23-[3-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]oxypropyl]phenyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-5-yl]phenyl]propyl] 3-O-tert-butyl propanedioate is sourced from PubChem (CID 46896083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).