N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

C57H66N10O22S — CID 20655434

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 20655434) has the molecular formula C57H66N10O22S and a molecular weight of 1275.27 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 20655434
• Molecular Formula: C57H66N10O22S
• Molecular Weight: 1275.27 g/mol
• Exact Mass: 1274.41
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: COc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)o3)cc2)cc1
• InChI: InChI=1S/C57H66N10O22S/c1-25-23-67-45(46(25)74)53(81)59-22-33(69)19-36(60-49(77)29-6-10-31(11-7-29)55-65-64-54(86-55)30-8-4-27(5-9-30)28-12-15-35(85-3)16-13-28)50(78)61-42(26(2)68)56(82)66-24-34(70)20-37(66)51(79)63-44(52(80)62-43(57(67)83)39(72)21-41(58)73)48(76)47(75)32-14-17-38(71)40(18-32)87-90-89-88-84/h4-18,25-26,33-34,36-37,39,42-48,68-72,74-76,84H,19-24H2,1-3H3,(H2,58,73)(H,59,81)(H,60,77)(H,61,78)(H,62,80)(H,63,79)
• InChIKey: YILDTDFWPKAJPU-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 487.12 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.27
LogP ≤ 5	-2.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 20655434) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)o3)cc2)cc1.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is YILDTDFWPKAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N10O22S/c1-25-23-67-45(46(25)74)53(81)59-22-33(69)19-36(60-49(77)29-6-10-31(11-7-29)55-65-64-54(86-55)30-8-4-27(5-9-30)28-12-15-35(85-3)16-13-28)50(78)61-42(26(2)68)56(82)66-24-34(70)20-37(66)51(79)63-44(52(80)62-43(57(67)83)39(72)21-41(58)73)48(76)47(75)32-14-17-38(71)40(18-32)87-90-89-88-84/h4-18,25-26,33-34,36-37,39,42-48,68-72,74-76,84H,19-24H2,1-3H3,(H2,58,73)(H,59,81)(H,60,77)(H,61,78)(H,62,80)(H,63,79).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide?

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 1275.27 g/mol, XLogP of -2.54, 17 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-(4-methoxyphenyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 20655434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).