4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone

C64H95N17O21 — CID 122450561

About 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone

4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone (PubChem CID 122450561) has the molecular formula C64H95N17O21 and a molecular weight of 1438.56 g/mol. Its IUPAC name is 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone.

Molecular Properties

• Compound Name: 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
• PubChem CID: 122450561
• Molecular Formula: C64H95N17O21
• Molecular Weight: 1438.56 g/mol
• Exact Mass: 1437.69
• IUPAC Name: 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone
• SMILES: CCCOCCOCCN1CCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2ccc(c(=O)n2O)C(=O)NCC1
• InChI: InChI=1S/C64H95N17O21/c1-3-34-99-39-40-100-35-32-75-25-16-66-53(82)45-7-11-49(78(94)61(45)90)57(86)70-20-23-74(24-21-71-58(87)50-12-8-46(62(91)79(50)95)54(83)67-17-26-75)30-31-77-29-22-72-59(88)51-13-9-47(63(92)80(51)96)55(84)68-18-27-76(33-36-101-41-42-102-38-37-98-2)28-19-69-56(85)48-10-14-52(81(97)64(48)93)60(89)73-44(43-77)6-4-5-15-65/h7-14,44,94-97H,3-6,15-43,65H2,1-2H3,(H,66,82)(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89)
• InChIKey: HFYNSARFUPOHMN-UHFFFAOYSA-N
• XLogP: -4.92
• TPSA: 486.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.56
LogP ≤ 5	-4.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?

The IUPAC name of 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone (CID 122450561) is 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone.

What is the SMILES notation for 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?

The canonical SMILES for 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone is CCCOCCOCCN1CCNC(=O)c2ccc(n(O)c2=O)C(=O)NCCN(CCN2CCNC(=O)c3ccc(c(=O)n3O)C(=O)NCCN(CCOCCOCCOC)CCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)C2)CCNC(=O)c2ccc(c(=O)n2O)C(=O)NCC1.

What is the InChIKey of 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?

The InChIKey is HFYNSARFUPOHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H95N17O21/c1-3-34-99-39-40-100-35-32-75-25-16-66-53(82)45-7-11-49(78(94)61(45)90)57(86)70-20-23-74(24-21-71-58(87)50-12-8-46(62(91)79(50)95)54(83)67-17-26-75)30-31-77-29-22-72-59(88)51-13-9-47(63(92)80(51)96)55(84)68-18-27-76(33-36-101-41-42-102-38-37-98-2)28-19-69-56(85)48-10-14-52(81(97)64(48)93)60(89)73-44(43-77)6-4-5-15-65/h7-14,44,94-97H,3-6,15-43,65H2,1-2H3,(H,66,82)(H,67,83)(H,68,84)(H,69,85)(H,70,86)(H,71,87)(H,72,88)(H,73,89).

What are the key properties of 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone?

4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone has a molecular weight of 1438.56 g/mol, XLogP of -4.92, 24 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminobutyl)-6-[2-[12,26-dihydroxy-2,10,13,15,23,25-hexaoxo-19-[2-(2-propoxyethoxy)ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraen-6-yl]ethyl]-12,26-dihydroxy-19-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,6,9,12,16,19,22,26-octazatricyclo[22.2.2.211,14]triaconta-1(27),11(30),14(29),24(28)-tetraene-2,10,13,15,23,25-hexone is sourced from PubChem (CID 122450561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).