N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C57H71N7O14 — CID 59111884

About N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 59111884) has the molecular formula C57H71N7O14 and a molecular weight of 1078.23 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 59111884
• Molecular Formula: C57H71N7O14
• Molecular Weight: 1078.23 g/mol
• Exact Mass: 1077.51
• IUPAC Name: N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C57H71N7O14/c1-5-6-7-26-78-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)51(71)59-43-24-25-58-55(75)49-50(70)31(2)29-64(49)57(77)47(33(4)66)61-54(74)48(45(69)27-34-8-20-40(67)21-9-34)62-53(73)44-28-41(68)30-63(44)56(76)46(32(3)65)60-52(43)72/h8-23,31-33,41,43-50,65-70H,5-7,24-30H2,1-4H3,(H,58,75)(H,59,71)(H,60,72)(H,61,74)(H,62,73)/t31-,32?,33?,41+,43?,44-,45+,46-,47-,48-,49-,50-/m0/s1
• InChIKey: YGWXOMUAAYLFFH-UUJUYBLYSA-N
• XLogP: 0.90
• TPSA: 316.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.23
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 59111884) is N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is YGWXOMUAAYLFFH-UUJUYBLYSA-N. The full InChI is InChI=1S/C57H71N7O14/c1-5-6-7-26-78-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)51(71)59-43-24-25-58-55(75)49-50(70)31(2)29-64(49)57(77)47(33(4)66)61-54(74)48(45(69)27-34-8-20-40(67)21-9-34)62-53(73)44-28-41(68)30-63(44)56(76)46(32(3)65)60-52(43)72/h8-23,31-33,41,43-50,65-70H,5-7,24-30H2,1-4H3,(H,58,75)(H,59,71)(H,60,72)(H,61,74)(H,62,73)/t31-,32?,33?,41+,43?,44-,45+,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1078.23 g/mol, XLogP of 0.90, 14 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,23S,24S,25S)-11,24-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-25-methyl-2,5,8,14,17,22-hexaoxo-1,4,7,13,16,21-hexazatricyclo[21.3.0.09,13]hexacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 59111884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).