pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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

C88H64N4O22 — CID 166049315

About pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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

pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 166049315) has the molecular formula C88H64N4O22 and a molecular weight of 1529.49 g/mol. Its IUPAC name is pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 Name: pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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: 166049315
• Molecular Formula: C88H64N4O22
• Molecular Weight: 1529.49 g/mol
• Exact Mass: 1528.40
• IUPAC Name: pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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
• SMILES: O=C(Oc1ccncc1)C(Cc1ccc(O)cc1)N1C(=O)c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)Oc1ccncc1)C5=O
• InChI: InChI=1S/C88H64N4O22/c93-49-17-13-47(14-18-49)29-69(87(99)113-51-21-25-89-26-22-51)91-83(95)65-35-71(109-57-9-1-5-53(31-57)101-39-61-43-105-61)77-78-72(110-58-10-2-6-54(32-58)102-40-62-44-106-62)36-67-76-68(86(98)92(85(67)97)70(30-48-15-19-50(94)20-16-48)88(100)114-52-23-27-90-28-24-52)38-74(112-60-12-4-8-56(34-60)104-42-64-46-108-64)80(82(76)78)79-73(37-66(84(91)96)75(65)81(77)79)111-59-11-3-7-55(33-59)103-41-63-45-107-63/h1-28,31-38,61-64,69-70,93-94H,29-30,39-46H2
• InChIKey: WANAINOKGUNJAO-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 317.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.49
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 166049315) is pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 O=C(Oc1ccncc1)C(Cc1ccc(O)cc1)N1C(=O)c2cc(Oc3cccc(OCC4CO4)c3)c3c4c(Oc5cccc(OCC6CO6)c5)cc5c6c(cc(Oc7cccc(OCC8CO8)c7)c(c7c(Oc8cccc(OCC9CO9)c8)cc(c2c37)C1=O)c64)C(=O)N(C(Cc1ccc(O)cc1)C(=O)Oc1ccncc1)C5=O.

What is the InChIKey of pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 WANAINOKGUNJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H64N4O22/c93-49-17-13-47(14-18-49)29-69(87(99)113-51-21-25-89-26-22-51)91-83(95)65-35-71(109-57-9-1-5-53(31-57)101-39-61-43-105-61)77-78-72(110-58-10-2-6-54(32-58)102-40-62-44-106-62)36-67-76-68(86(98)92(85(67)97)70(30-48-15-19-50(94)20-16-48)88(100)114-52-23-27-90-28-24-52)38-74(112-60-12-4-8-56(34-60)104-42-64-46-108-64)80(82(76)78)79-73(37-66(84(91)96)75(65)81(77)79)111-59-11-3-7-55(33-59)103-41-63-45-107-63/h1-28,31-38,61-64,69-70,93-94H,29-30,39-46H2.

What are the key properties of pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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?

pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 1529.49 g/mol, XLogP of 13.84, 30 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-4-yl 3-(4-hydroxyphenyl)-2-[18-[3-(4-hydroxyphenyl)-1-oxo-1-pyridin-4-yloxypropan-2-yl]-11,14,22,26-tetrakis[3-(oxiran-2-ylmethoxy)phenoxy]-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 166049315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).