N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide

C56H79N9O13 — CID 73233060

About N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide

N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide (PubChem CID 73233060) has the molecular formula C56H79N9O13 and a molecular weight of 1086.30 g/mol. Its IUPAC name is N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
• PubChem CID: 73233060
• Molecular Formula: C56H79N9O13
• Molecular Weight: 1086.30 g/mol
• Exact Mass: 1085.58
• IUPAC Name: N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)NC3CC(NCCN)CNC(=O)C4C(O)C(C)CN4C(=O)C(CO)NC(=O)C(C(O)Cc4ccccc4)NC(=O)C4CC(O)CN4C(=O)C(C(C)O)NC3=O)cc2)cc1
• InChI: InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73)
• InChIKey: JYBUOENGZWTZGU-UHFFFAOYSA-N
• XLogP: -0.77
• TPSA: 334.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.30
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The IUPAC name of N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide (CID 73233060) is N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide.

What is the SMILES notation for N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The canonical SMILES for N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide is CCCCCCCCOc1ccc(-c2ccc(C(=O)NC3CC(NCCN)CNC(=O)C4C(O)C(C)CN4C(=O)C(CO)NC(=O)C(C(O)Cc4ccccc4)NC(=O)C4CC(O)CN4C(=O)C(C(C)O)NC3=O)cc2)cc1.

What is the InChIKey of N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

The InChIKey is JYBUOENGZWTZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H79N9O13/c1-4-5-6-7-8-12-25-78-41-21-19-37(20-22-41)36-15-17-38(18-16-36)50(71)60-42-27-39(58-24-23-57)29-59-54(75)48-49(70)33(2)30-65(48)55(76)43(32-66)61-53(74)47(45(69)26-35-13-10-9-11-14-35)63-52(73)44-28-40(68)31-64(44)56(77)46(34(3)67)62-51(42)72/h9-11,13-22,33-34,39-40,42-49,58,66-70H,4-8,12,23-32,57H2,1-3H3,(H,59,75)(H,60,71)(H,61,74)(H,62,72)(H,63,73).

What are the key properties of N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide?

N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide has a molecular weight of 1086.30 g/mol, XLogP of -0.77, 19 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[20-(2-aminoethylamino)-11,25-dihydroxy-15-(1-hydroxyethyl)-3-(hydroxymethyl)-6-(1-hydroxy-2-phenylethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(4-octoxyphenyl)benzamide is sourced from PubChem (CID 73233060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).