5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid

C56H71N9O22S — CID 10124756

About 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid

5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid (PubChem CID 10124756) has the molecular formula C56H71N9O22S and a molecular weight of 1254.29 g/mol. Its IUPAC name is 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid
• PubChem CID: 10124756
• Molecular Formula: C56H71N9O22S
• Molecular Weight: 1254.29 g/mol
• Exact Mass: 1253.44
• IUPAC Name: 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid
• SMILES: CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(S(=O)(=O)O)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1
• InChI: InChI=1S/C56H71N9O22S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)
• InChIKey: GRQCCXTUIZIEFA-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 500.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1254.29
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid?

The IUPAC name of 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid (CID 10124756) is 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid.

What is the SMILES notation for 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid?

The canonical SMILES for 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)NC4CC(O)C(O)NC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(S(=O)(=O)O)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)no2)cc1.

What is the InChIKey of 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid?

The InChIKey is GRQCCXTUIZIEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71N9O22S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85).

What are the key properties of 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid?

5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid has a molecular weight of 1254.29 g/mol, XLogP of -3.84, 17 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 10124756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).