22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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

C48H59N11O16 — CID 146417140

IUPAC22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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
SMILESCC(=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)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)n(O)c1=O
InChIInChI=1S/C48H59N11O16/c1-27(2)38(61)31-12-18-37(59(75)44(31)67)48(71)55-23-7-6-22-54(47(70)36-17-11-30(28(3)60)43(66)58(36)74)24-8-21-51-40(63)33-14-16-35(57(73)46(33)69)42(65)53-29(10-4-5-19-49)26-52-41(64)34-15-13-32(45(68)56(34)72)39(62)50-20-9-25-55/h11-18,27,29,72-75H,4-10,19-26,49H2,1-3H3,(H,50,62)(H,51,63)(H,52,64)(H,53,65)
InChIKeyALKZKXOHYKRMBI-UHFFFAOYSA-N
MW1046.06 g/mol
LogP-0.70
Rot. Bonds9

About 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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

22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 146417140) has the molecular formula C48H59N11O16 and a molecular weight of 1046.06 g/mol. Its IUPAC name is 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 Name22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 CID146417140
Molecular FormulaC48H59N11O16
Molecular Weight1046.06 g/mol
Exact Mass1045.41
IUPAC Name22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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
SMILESCC(=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)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)n(O)c1=O
InChIInChI=1S/C48H59N11O16/c1-27(2)38(61)31-12-18-37(59(75)44(31)67)48(71)55-23-7-6-22-54(47(70)36-17-11-30(28(3)60)43(66)58(36)74)24-8-21-51-40(63)33-14-16-35(57(73)46(33)69)42(65)53-29(10-4-5-19-49)26-52-41(64)34-15-13-32(45(68)56(34)72)39(62)50-20-9-25-55/h11-18,27,29,72-75H,4-10,19-26,49H2,1-3H3,(H,50,62)(H,51,63)(H,52,64)(H,53,65)
InChIKeyALKZKXOHYKRMBI-UHFFFAOYSA-N
XLogP-0.70
TPSA386.10 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.06
LogP ≤ 5-0.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 146417140) is 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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(=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)NCC(CCCCN)NC(=O)c3ccc(c(=O)n3O)C(=O)NCCC2)n(O)c1=O.
What is the InChIKey of 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 ALKZKXOHYKRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N11O16/c1-27(2)38(61)31-12-18-37(59(75)44(31)67)48(71)55-23-7-6-22-54(47(70)36-17-11-30(28(3)60)43(66)58(36)74)24-8-21-51-40(63)33-14-16-35(57(73)46(33)69)42(65)53-29(10-4-5-19-49)26-52-41(64)34-15-13-32(45(68)56(34)72)39(62)50-20-9-25-55/h11-18,27,29,72-75H,4-10,19-26,49H2,1-3H3,(H,50,62)(H,51,63)(H,52,64)(H,53,65).
What are the key properties of 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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?
22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 1046.06 g/mol, XLogP of -0.70, 9 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(5-acetyl-1-hydroxy-6-oxopyridine-2-carbonyl)-4-(4-aminobutyl)-9,30-dihydroxy-17-[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 146417140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).