N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C58H72N8O15 — CID 59111886

About N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 59111886) has the molecular formula C58H72N8O15 and a molecular weight of 1121.25 g/mol. Its IUPAC name is N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 59111886
• Molecular Formula: C58H72N8O15
• Molecular Weight: 1121.25 g/mol
• Exact Mass: 1120.51
• IUPAC Name: N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4NC(=O)CNC(=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/C58H72N8O15/c1-5-6-7-24-81-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)52(74)59-27-43-53(75)62-47(32(3)67)57(79)65-30-41(70)26-44(65)54(76)64-49(45(71)25-34-8-20-40(69)21-9-34)55(77)63-48(33(4)68)58(80)66-29-31(2)51(73)50(66)56(78)60-28-46(72)61-43/h8-23,31-33,41,43-45,47-51,67-71,73H,5-7,24-30H2,1-4H3,(H,59,74)(H,60,78)(H,61,72)(H,62,75)(H,63,77)(H,64,76)/t31-,32?,33?,41+,43-,44-,45+,47-,48-,49-,50-,51-/m0/s1
• InChIKey: DHLZOLSRONYJGD-ZJVFAARSSA-N
• XLogP: -0.37
• TPSA: 345.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.25
LogP ≤ 5	-0.37
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-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 59111886) is N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC[C@@H]4NC(=O)CNC(=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,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is DHLZOLSRONYJGD-ZJVFAARSSA-N. The full InChI is InChI=1S/C58H72N8O15/c1-5-6-7-24-81-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)52(74)59-27-43-53(75)62-47(32(3)67)57(79)65-30-41(70)26-44(65)54(76)64-49(45(71)25-34-8-20-40(69)21-9-34)55(77)63-48(33(4)68)58(80)66-29-31(2)51(73)50(66)56(78)60-28-46(72)61-43/h8-23,31-33,41,43-45,47-51,67-71,73H,5-7,24-30H2,1-4H3,(H,59,74)(H,60,78)(H,61,72)(H,62,75)(H,63,77)(H,64,76)/t31-,32?,33?,41+,43-,44-,45+,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1121.25 g/mol, XLogP of -0.37, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,6S,9S,11R,15S,18S,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-18-yl]methyl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 59111886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).