[4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid

C58H74N7O19P — CID 59116513

About [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid

[4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid (PubChem CID 59116513) has the molecular formula C58H74N7O19P and a molecular weight of 1204.23 g/mol. Its IUPAC name is [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid.

Molecular Properties

• Compound Name: [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid
• PubChem CID: 59116513
• Molecular Formula: C58H74N7O19P
• Molecular Weight: 1204.23 g/mol
• Exact Mass: 1203.48
• IUPAC Name: [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(P(=O)(O)O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C58H74N7O19P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83)
• InChIKey: SWQRKRLTIQOFLG-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 414.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.23
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

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-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid?

The IUPAC name of [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid (CID 59116513) is [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid.

What is the SMILES notation for [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid?

The canonical SMILES for [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c5ccc(P(=O)(O)O)cc5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid?

The InChIKey is SWQRKRLTIQOFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N7O19P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83).

What are the key properties of [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid?

[4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid has a molecular weight of 1204.23 g/mol, XLogP of -1.83, 15 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(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]phenyl]phosphonic acid is sourced from PubChem (CID 59116513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).