N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide

C57H73N9O20S2 — CID 20655550

About N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 20655550) has the molecular formula C57H73N9O20S2 and a molecular weight of 1268.39 g/mol. Its IUPAC name is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide
• PubChem CID: 20655550
• Molecular Formula: C57H73N9O20S2
• Molecular Weight: 1268.39 g/mol
• Exact Mass: 1267.44
• IUPAC Name: N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide
• SMILES: CCCCCCOc1ccc(-c2cnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc5ccc(O)c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C57H73N9O20S2/c1-4-5-6-7-18-83-36-15-13-31(14-16-36)43-25-60-55(87-43)33-11-9-32(10-12-33)50(75)61-37-21-34(68)24-59-54(79)48-49(74)28(2)26-66(48)57(81)47(41(72)23-44(58)73)64-53(78)46(40(71)19-30-8-17-39(70)42(20-30)84-88-86-85-82)63-52(77)38-22-35(69)27-65(38)56(80)45(29(3)67)62-51(37)76/h8-17,20,25,28-29,34-35,37-38,40-41,45-49,67-72,74,82H,4-7,18-19,21-24,26-27H2,1-3H3,(H2,58,73)(H,59,79)(H,61,75)(H,62,76)(H,63,77)(H,64,78)
• InChIKey: DTOJEVLACFLKQA-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 440.86 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.39
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

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)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The IUPAC name of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 20655550) is N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide.

What is the SMILES notation for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The canonical SMILES for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCCCCOc1ccc(-c2cnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)Cc5ccc(O)c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)s2)cc1.

What is the InChIKey of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide?

The InChIKey is DTOJEVLACFLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73N9O20S2/c1-4-5-6-7-18-83-36-15-13-31(14-16-36)43-25-60-55(87-43)33-11-9-32(10-12-33)50(75)61-37-21-34(68)24-59-54(79)48-49(74)28(2)26-66(48)57(81)47(41(72)23-44(58)73)64-53(78)46(40(71)19-30-8-17-39(70)42(20-30)84-88-86-85-82)63-52(77)38-22-35(69)27-65(38)56(80)45(29(3)67)62-51(37)76/h8-17,20,25,28-29,34-35,37-38,40-41,45-49,67-72,74,82H,4-7,18-19,21-24,26-27H2,1-3H3,(H2,58,73)(H,59,79)(H,61,75)(H,62,76)(H,63,77)(H,64,78).

What are the key properties of N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide?

N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 1268.39 g/mol, XLogP of -0.67, 21 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-amino-1-hydroxy-3-oxopropyl)-11,20,25-trihydroxy-15-(1-hydroxyethyl)-6-[1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-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-hexoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 20655550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).