23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate

C64H79N14O16- — CID 164998739

About 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate

23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate (PubChem CID 164998739) has the molecular formula C64H79N14O16- and a molecular weight of 1300.42 g/mol. Its IUPAC name is 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate.

Molecular Properties

• Compound Name: 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate
• PubChem CID: 164998739
• Molecular Formula: C64H79N14O16-
• Molecular Weight: 1300.42 g/mol
• Exact Mass: 1299.58
• IUPAC Name: 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate
• SMILES: Cc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3[O-])C(=O)NCCN(CC1)CC(CCCCNC(=O)CC(=O)ON1C(=O)CCC1=O)NC(=O)c1cccc(c1O)C(=O)NCC2
• InChI: InChI=1S/C64H80N14O16/c1-40-42-9-4-10-43(40)58(87)67-21-28-76-32-25-70-61(90)45-12-5-11-44(54(45)83)59(88)68-22-29-74(27-20-66-57(42)86)34-35-75-30-23-69-60(89)46-13-6-14-47(55(46)84)62(91)72-26-33-77(37-36-76)39-41(73-64(93)49-16-7-15-48(56(49)85)63(92)71-24-31-75)8-2-3-19-65-50(79)38-53(82)94-78-51(80)17-18-52(78)81/h4-7,9-16,41,83-85H,2-3,8,17-39H2,1H3,(H,65,79)(H,66,86)(H,67,87)(H,68,88)(H,69,89)(H,70,90)(H,71,92)(H,72,91)(H,73,93)/p-1
• InChIKey: HXSHHUDVGARWFZ-UHFFFAOYSA-M
• XLogP: -1.68
• TPSA: 402.06 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.42
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate?

The IUPAC name of 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate (CID 164998739) is 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate.

What is the SMILES notation for 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate?

The canonical SMILES for 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate is Cc1c2cccc1C(=O)NCCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC2=O)CCN2CCNC(=O)c3cccc(c3[O-])C(=O)NCCN(CC1)CC(CCCCNC(=O)CC(=O)ON1C(=O)CCC1=O)NC(=O)c1cccc(c1O)C(=O)NCC2.

What is the InChIKey of 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate?

The InChIKey is HXSHHUDVGARWFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H80N14O16/c1-40-42-9-4-10-43(40)58(87)67-21-28-76-32-25-70-61(90)45-12-5-11-44(54(45)83)59(88)68-22-29-74(27-20-66-57(42)86)34-35-75-30-23-69-60(89)46-13-6-14-47(55(46)84)62(91)72-26-33-77(37-36-76)39-41(73-64(93)49-16-7-15-48(56(49)85)63(92)71-24-31-75)8-2-3-19-65-50(79)38-53(82)94-78-51(80)17-18-52(78)81/h4-7,9-16,41,83-85H,2-3,8,17-39H2,1H3,(H,65,79)(H,66,86)(H,67,87)(H,68,88)(H,69,89)(H,70,90)(H,71,92)(H,72,91)(H,73,93)/p-1.

What are the key properties of 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate?

23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate has a molecular weight of 1300.42 g/mol, XLogP of -1.68, 8 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]amino]butyl]-49,63-dihydroxy-64-methyl-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9(63),10,12,26,28,30(49),39(48),40,42,54,56,58(64)-dodecaen-48-olate is sourced from PubChem (CID 164998739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).