N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C57H72N8O12 — CID 10328748

About N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 10328748) has the molecular formula C57H72N8O12 and a molecular weight of 1061.25 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 10328748
• Molecular Formula: C57H72N8O12
• Molecular Weight: 1061.25 g/mol
• Exact Mass: 1060.53
• IUPAC Name: N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCCNC(=O)[C@@H]5C[C@@H](N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C57H72N8O12/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)60-45-8-7-27-59-54(73)47-29-41(58)31-64(47)56(75)49(33(2)66)63-53(72)46(26-11-35-9-22-42(68)23-10-35)61-55(74)48-30-43(69)32-65(48)57(76)50(34(3)67)62-52(45)71/h9-10,12-25,33-34,41,43,45-50,66-69H,4-8,11,26-32,58H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)/t33-,34-,41-,43-,45?,46+,47+,48+,49+,50+/m1/s1
• InChIKey: RTOCQQRWCAZRTL-RDQGGSAOSA-N
• XLogP: 2.04
• TPSA: 302.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.25
LogP ≤ 5	2.04
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,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 10328748) is N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CCCNC(=O)[C@@H]5C[C@@H](N)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is RTOCQQRWCAZRTL-RDQGGSAOSA-N. The full InChI is InChI=1S/C57H72N8O12/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)60-45-8-7-27-59-54(73)47-29-41(58)31-64(47)56(75)49(33(2)66)63-53(72)46(26-11-35-9-22-42(68)23-10-35)61-55(74)48-30-43(69)32-65(48)57(76)50(34(3)67)62-52(45)71/h9-10,12-25,33-34,41,43,45-50,66-69H,4-8,11,26-32,58H2,1-3H3,(H,59,73)(H,60,70)(H,61,74)(H,62,71)(H,63,72)/t33-,34-,41-,43-,45?,46+,47+,48+,49+,50+/m1/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1061.25 g/mol, XLogP of 2.04, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,24S,26R)-26-amino-11-hydroxy-3,15-bis[(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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 10328748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).