[4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid

C59H76N7O17P — CID 11815175

About [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid

[4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid (PubChem CID 11815175) has the molecular formula C59H76N7O17P and a molecular weight of 1186.26 g/mol. Its IUPAC name is [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid
• PubChem CID: 11815175
• Molecular Formula: C59H76N7O17P
• Molecular Weight: 1186.26 g/mol
• Exact Mass: 1185.50
• IUPAC Name: [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](O)Cc5ccc(OP(C)(=O)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/C59H76N7O17P/c1-6-7-8-25-82-43-23-19-39(20-24-43)37-13-11-36(12-14-37)38-15-17-40(18-16-38)53(73)61-45-27-41(69)29-60-57(77)51-52(72)32(2)30-66(51)59(79)49(34(4)68)63-56(76)50(47(71)26-35-9-21-44(22-10-35)83-84(5,80)81)64-55(75)46-28-42(70)31-65(46)58(78)48(33(3)67)62-54(45)74/h9-24,32-34,41-42,45-52,67-72H,6-8,25-31H2,1-5H3,(H,60,77)(H,61,73)(H,62,74)(H,63,76)(H,64,75)(H,80,81)/t32-,33+,34+,41+,42+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1
• InChIKey: JSLRSWLTMFDRAM-VIWYQDICSA-N
• XLogP: 0.75
• TPSA: 363.26 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1186.26
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid?

The IUPAC name of [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid (CID 11815175) is [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid.

What is the SMILES notation for [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid?

The canonical SMILES for [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](O)Cc5ccc(OP(C)(=O)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 [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid?

The InChIKey is JSLRSWLTMFDRAM-VIWYQDICSA-N. The full InChI is InChI=1S/C59H76N7O17P/c1-6-7-8-25-82-43-23-19-39(20-24-43)37-13-11-36(12-14-37)38-15-17-40(18-16-38)53(73)61-45-27-41(69)29-60-57(77)51-52(72)32(2)30-66(51)59(79)49(34(4)68)63-56(76)50(47(71)26-35-9-21-44(22-10-35)83-84(5,80)81)64-55(75)46-28-42(70)31-65(46)58(78)48(33(3)67)62-54(45)74/h9-24,32-34,41-42,45-52,67-72H,6-8,25-31H2,1-5H3,(H,60,77)(H,61,73)(H,62,74)(H,63,76)(H,64,75)(H,80,81)/t32-,33+,34+,41+,42+,45+,46-,47-,48-,49-,50-,51-,52-/m0/s1.

What are the key properties of [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid?

[4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid has a molecular weight of 1186.26 g/mol, XLogP of 0.75, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-hydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,24S,25S,26S)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenoxy]-methylphosphinic acid is sourced from PubChem (CID 11815175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).