N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide

C53H76N10O10 — CID 57407988

About N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide

N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide (PubChem CID 57407988) has the molecular formula C53H76N10O10 and a molecular weight of 1013.25 g/mol. Its IUPAC name is N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide
• PubChem CID: 57407988
• Molecular Formula: C53H76N10O10
• Molecular Weight: 1013.25 g/mol
• Exact Mass: 1012.57
• IUPAC Name: N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide
• SMILES: CCCCCCCCOc1ccc2cc(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]4C[C@H](N)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)ccc2c1
• InChI: InChI=1S/C53H76N10O10/c1-3-4-5-6-7-8-25-73-40-21-18-34-26-36(17-16-35(34)27-40)47(66)58-41-12-10-24-57-50(69)44-28-37(55)30-62(44)52(71)43(11-9-23-54)60-48(67)42(22-15-33-13-19-39(65)20-14-33)59-51(70)45-29-38(56)31-63(45)53(72)46(32(2)64)61-49(41)68/h13-14,16-21,26-27,32,37-38,41-46,64-65H,3-12,15,22-25,28-31,54-56H2,1-2H3,(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)/t32-,37+,38+,41+,42+,43+,44+,45+,46+/m1/s1
• InChIKey: ACHYUTUNKLYJPL-MWNIOJIUSA-N
• XLogP: 1.36
• TPSA: 313.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.25
LogP ≤ 5	1.36
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,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide?

The IUPAC name of N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide (CID 57407988) is N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide?

The canonical SMILES for N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide is CCCCCCCCOc1ccc2cc(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]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,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide?

The InChIKey is ACHYUTUNKLYJPL-MWNIOJIUSA-N. The full InChI is InChI=1S/C53H76N10O10/c1-3-4-5-6-7-8-25-73-40-21-18-34-26-36(17-16-35(34)27-40)47(66)58-41-12-10-24-57-50(69)44-28-37(55)30-62(44)52(71)43(11-9-23-54)60-48(67)42(22-15-33-13-19-39(65)20-14-33)59-51(70)45-29-38(56)31-63(45)53(72)46(32(2)64)61-49(41)68/h13-14,16-21,26-27,32,37-38,41-46,64-65H,3-12,15,22-25,28-31,54-56H2,1-2H3,(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)/t32-,37+,38+,41+,42+,43+,44+,45+,46+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide?

N-[(3S,6S,9S,11S,15S,18S,24S,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide has a molecular weight of 1013.25 g/mol, XLogP of 1.36, 17 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,26S)-11,26-diamino-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-octoxynaphthalene-2-carboxamide is sourced from PubChem (CID 57407988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).