4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

C50H63N11O16 — CID 135209129

About 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone

4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (PubChem CID 135209129) has the molecular formula C50H63N11O16 and a molecular weight of 1074.11 g/mol. Its IUPAC name is 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.

Molecular Properties

• Compound Name: 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
• PubChem CID: 135209129
• Molecular Formula: C50H63N11O16
• Molecular Weight: 1074.11 g/mol
• Exact Mass: 1073.45
• IUPAC Name: 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone
• SMILES: CC(C)C(=O)c1ccc(C(=O)N2CCCCN(C(=O)c3ccc(C(=O)C(C)C)c(=O)n3O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)CNC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)n(O)c1=O
• InChI: InChI=1S/C50H63N11O16/c1-28(2)39(62)31-12-18-37(60(76)45(31)68)49(72)56-23-7-8-24-57(50(73)38-19-13-32(40(63)29(3)4)46(69)61(38)77)26-10-22-53-42(65)34-15-17-36(59(75)48(34)71)44(67)55-30(11-5-6-20-51)27-54-43(66)35-16-14-33(47(70)58(35)74)41(64)52-21-9-25-56/h12-19,28-30,74-77H,5-11,20-27,51H2,1-4H3,(H,52,64)(H,53,65)(H,54,66)(H,55,67)
• InChIKey: HTCPRSAJLYSLGR-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 386.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.11
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?

The IUPAC name of 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone (CID 135209129) is 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone.

What is the SMILES notation for 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?

The canonical SMILES for 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is CC(C)C(=O)c1ccc(C(=O)N2CCCCN(C(=O)c3ccc(C(=O)C(C)C)c(=O)n3O)CCCNC(=O)c3ccc(n(O)c3=O)C(=O)NC(CCCCN)CNC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)n(O)c1=O.

What is the InChIKey of 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?

The InChIKey is HTCPRSAJLYSLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N11O16/c1-28(2)39(62)31-12-18-37(60(76)45(31)68)49(72)56-23-7-8-24-57(50(73)38-19-13-32(40(63)29(3)4)46(69)61(38)77)26-10-22-53-42(65)34-15-17-36(59(75)48(34)71)44(67)55-30(11-5-6-20-51)27-54-43(66)35-16-14-33(47(70)58(35)74)41(64)52-21-9-25-56/h12-19,28-30,74-77H,5-11,20-27,51H2,1-4H3,(H,52,64)(H,53,65)(H,54,66)(H,55,67).

What are the key properties of 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone?

4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone has a molecular weight of 1074.11 g/mol, XLogP of -0.06, 10 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminobutyl)-9,30-dihydroxy-17,22-bis[1-hydroxy-5-(2-methylpropanoyl)-6-oxopyridine-2-carbonyl]-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-2,7,10,12,27,29-hexone is sourced from PubChem (CID 135209129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).