N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid

C59H81N9O13S — CID 57393490

About N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 57393490) has the molecular formula C59H81N9O13S and a molecular weight of 1156.41 g/mol. Its IUPAC name is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid
• PubChem CID: 57393490
• Molecular Formula: C59H81N9O13S
• Molecular Weight: 1156.41 g/mol
• Exact Mass: 1155.57
• IUPAC Name: N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid
• SMILES: CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](CCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C52H73N9O10.C7H8O3S/c1-3-4-5-6-7-27-71-39-22-19-34-28-36(18-17-35(34)29-39)46(64)56-40-12-9-25-55-49(67)44-30-37(54)31-61(44)51(69)42(11-8-24-53)58-47(65)41(23-16-33-14-20-38(63)21-15-33)57-50(68)43-13-10-26-60(43)52(70)45(32(2)62)59-48(40)66;1-6-2-4-7(5-3-6)11(8,9)10/h14-15,17-22,28-29,32,37,40-45,62-63H,3-13,16,23-27,30-31,53-54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66);2-5H,1H3,(H,8,9,10)/t32-,37+,40+,41+,42+,43+,44+,45+;/m1./s1
• InChIKey: ZLPBKBIYMYMIKI-SCMWMUHNSA-N
• XLogP: 3.27
• TPSA: 342.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.41
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid?

The IUPAC name of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid (CID 57393490) is N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid is CCCCCCCOc1ccc2cc(C(=O)N[C@H]3CCCNC(=O)[C@@H]4C[C@H](N)CN4C(=O)[C@H](CCCN)NC(=O)[C@H](CCc4ccc(O)cc4)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid?

The InChIKey is ZLPBKBIYMYMIKI-SCMWMUHNSA-N. The full InChI is InChI=1S/C52H73N9O10.C7H8O3S/c1-3-4-5-6-7-27-71-39-22-19-34-28-36(18-17-35(34)29-39)46(64)56-40-12-9-25-55-49(67)44-30-37(54)31-61(44)51(69)42(11-8-24-53)58-47(65)41(23-16-33-14-20-38(63)21-15-33)57-50(68)43-13-10-26-60(43)52(70)45(32(2)62)59-48(40)66;1-6-2-4-7(5-3-6)11(8,9)10/h14-15,17-22,28-29,32,37,40-45,62-63H,3-13,16,23-27,30-31,53-54H2,1-2H3,(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66);2-5H,1H3,(H,8,9,10)/t32-,37+,40+,41+,42+,43+,44+,45+;/m1./s1.

What are the key properties of N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid?

N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 1156.41 g/mol, XLogP of 3.27, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,15S,18S,24S,26S)-26-amino-3-(3-aminopropyl)-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-heptoxynaphthalene-2-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 57393490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).