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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide

C60H72N10O21S2 — CID 20655320

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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20655320) has the molecular formula C60H72N10O21S2 and a molecular weight of 1333.42 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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 20655320
• Molecular Formula: C60H72N10O21S2
• Molecular Weight: 1333.42 g/mol
• Exact Mass: 1332.43
• 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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COCCOCc1ccc(-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)Cc6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)cc1
• InChI: InChI=1S/C60H72N10O21S2/c1-29-26-70-50(51(29)78)56(83)62-25-38(72)22-40(63-52(79)35-11-15-37(16-12-35)58-68-67-57(92-58)36-13-9-34(10-14-36)33-7-4-31(5-8-33)28-88-19-18-87-3)53(80)64-47(30(2)71)59(84)69-27-39(73)23-41(69)54(81)65-48(55(82)66-49(60(70)85)44(76)24-46(61)77)43(75)20-32-6-17-42(74)45(21-32)89-93-91-90-86/h4-17,21,29-30,38-41,43-44,47-51,71-76,78,86H,18-20,22-28H2,1-3H3,(H2,61,77)(H,62,83)(H,63,79)(H,64,80)(H,65,81)(H,66,82)
• InChIKey: LDJLFOKPTUEQCY-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 462.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.42
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	14
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)-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 20655320) 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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is COCCOCc1ccc(-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)Cc6ccc(O)c(OSOOO)c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)s3)cc2)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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is LDJLFOKPTUEQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N10O21S2/c1-29-26-70-50(51(29)78)56(83)62-25-38(72)22-40(63-52(79)35-11-15-37(16-12-35)58-68-67-57(92-58)36-13-9-34(10-14-36)33-7-4-31(5-8-33)28-88-19-18-87-3)53(80)64-47(30(2)71)59(84)69-27-39(73)23-41(69)54(81)65-48(55(82)66-49(60(70)85)44(76)24-46(61)77)43(75)20-32-6-17-42(74)45(21-32)89-93-91-90-86/h4-17,21,29-30,38-41,43-44,47-51,71-76,78,86H,18-20,22-28H2,1-3H3,(H2,61,77)(H,62,83)(H,63,79)(H,64,80)(H,65,81)(H,66,82).

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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1333.42 g/mol, XLogP of -1.41, 21 rotatable bonds, 14 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)-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-[4-(2-methoxyethoxymethyl)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20655320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).