1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate

C86H102N8O58 — CID 123386853

About 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate

1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate (PubChem CID 123386853) has the molecular formula C86H102N8O58 and a molecular weight of 2175.76 g/mol. Its IUPAC name is 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate
• PubChem CID: 123386853
• Molecular Formula: C86H102N8O58
• Molecular Weight: 2175.76 g/mol
• Exact Mass: 2174.53
• IUPAC Name: 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate
• SMILES: O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCOC(=O)CC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C86H102N8O58/c95-53-3-4-54(96)87(53)145-77(119)37-69(111)135-23-21-129-47-51(133-27-31-139-73(115)41-81(123)149-91-61(103)11-12-62(91)104)85(143-35-33-141-75(117)43-83(125)151-93-65(107)15-16-66(93)108)49(131-25-29-137-71(113)39-79(121)147-89-57(99)7-8-58(89)100)45-127-19-1-2-20-128-46-50(132-26-30-138-72(114)40-80(122)148-90-59(101)9-10-60(90)102)86(144-36-34-142-76(118)44-84(126)152-94-67(109)17-18-68(94)110)52(134-28-32-140-74(116)42-82(124)150-92-63(105)13-14-64(92)106)48-130-22-24-136-70(112)38-78(120)146-88-55(97)5-6-56(88)98/h3-4,11-12,49-52,85-86,95-96,103-104H,1-2,5-10,13-48H2
• InChIKey: KOUDWTXORXSXLQ-UHFFFAOYSA-N
• XLogP: -7.01
• TPSA: 828.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 60
• Rotatable Bonds: 71
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2175.76
LogP ≤ 5	-7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	60

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The IUPAC name of 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate (CID 123386853) is 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate.

What is the SMILES notation for 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The canonical SMILES for 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate is O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCCCOCC(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(OCCOC(=O)CC(=O)ON1C(=O)CCC1=O)C(COCCOC(=O)CC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)On1c(O)ccc1O)OCCOC(=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

The InChIKey is KOUDWTXORXSXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H102N8O58/c95-53-3-4-54(96)87(53)145-77(119)37-69(111)135-23-21-129-47-51(133-27-31-139-73(115)41-81(123)149-91-61(103)11-12-62(91)104)85(143-35-33-141-75(117)43-83(125)151-93-65(107)15-16-66(93)108)49(131-25-29-137-71(113)39-79(121)147-89-57(99)7-8-58(89)100)45-127-19-1-2-20-128-46-50(132-26-30-138-72(114)40-80(122)148-90-59(101)9-10-60(90)102)86(144-36-34-142-76(118)44-84(126)152-94-67(109)17-18-68(94)110)52(134-28-32-140-74(116)42-82(124)150-92-63(105)13-14-64(92)106)48-130-22-24-136-70(112)38-78(120)146-88-55(97)5-6-56(88)98/h3-4,11-12,49-52,85-86,95-96,103-104H,1-2,5-10,13-48H2.

What are the key properties of 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate?

1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate has a molecular weight of 2175.76 g/mol, XLogP of -7.01, 71 rotatable bonds, 4 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[5-[4-[4,5-bis[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropanoyl]oxyethoxy]-2,3-bis[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]butoxy]-2,3,4-tris[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]oxyethoxy]pentoxy]ethyl] 3-O-(2,5-dioxopyrrolidin-1-yl) propanedioate is sourced from PubChem (CID 123386853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).