N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide

C54H77N9O11 — CID 57408093

About N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide

N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide (PubChem CID 57408093) has the molecular formula C54H77N9O11 and a molecular weight of 1028.26 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide
• PubChem CID: 57408093
• Molecular Formula: C54H77N9O11
• Molecular Weight: 1028.26 g/mol
• Exact Mass: 1027.57
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide
• SMILES: CCCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C54H77N9O11/c1-3-4-5-6-7-10-26-74-41-22-19-35-27-37(18-17-36(35)28-41)48(67)58-42-13-11-25-57-51(70)46-30-40(66)32-63(46)53(72)44(12-8-9-24-55)60-49(68)43(23-16-34-14-20-39(65)21-15-34)59-52(71)45-29-38(56)31-62(45)54(73)47(33(2)64)61-50(42)69/h14-15,17-22,27-28,33,38,40,42-47,64-66H,3-13,16,23-26,29-32,55-56H2,1-2H3,(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)/t33-,38+,40-,42+,43+,44+,45+,46+,47+/m1/s1
• InChIKey: KGLXIFFRZRCTPN-PUSDEJMLSA-N
• XLogP: 1.78
• TPSA: 308.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.26
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide (CID 57408093) is N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide is CCCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H](CCCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.

What is the InChIKey of N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide?

The InChIKey is KGLXIFFRZRCTPN-PUSDEJMLSA-N. The full InChI is InChI=1S/C54H77N9O11/c1-3-4-5-6-7-10-26-74-41-22-19-35-27-37(18-17-36(35)28-41)48(67)58-42-13-11-25-57-51(70)46-30-40(66)32-63(46)53(72)44(12-8-9-24-55)60-49(68)43(23-16-34-14-20-39(65)21-15-34)59-52(71)45-29-38(56)31-62(45)54(73)47(33(2)64)61-50(42)69/h14-15,17-22,27-28,33,38,40,42-47,64-66H,3-13,16,23-26,29-32,55-56H2,1-2H3,(H,57,70)(H,58,67)(H,59,71)(H,60,68)(H,61,69)/t33-,38+,40-,42+,43+,44+,45+,46+,47+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide?

N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide has a molecular weight of 1028.26 g/mol, XLogP of 1.78, 18 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11S,15S,18S,24S,26R)-11-amino-3-(4-aminobutyl)-26-hydroxy-15-[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-6-octoxynaphthalene-2-carboxamide is sourced from PubChem (CID 57408093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).