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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide

C56H72N10O21S2 — CID 20655564

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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20655564) has the molecular formula C56H72N10O21S2 and a molecular weight of 1285.37 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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 20655564
• Molecular Formula: C56H72N10O21S2
• Molecular Weight: 1285.37 g/mol
• Exact Mass: 1284.43
• 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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: CCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(O)c(OSOOO)c5)NC(=O)C5CC(O)CN5C(=O)C(C(C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C56H72N10O21S2/c1-4-5-6-7-18-84-34-15-12-30(13-16-34)54-64-63-53(88-54)29-10-8-28(9-11-29)48(76)59-35-20-32(68)23-58-52(80)44-45(73)26(2)24-66(44)56(82)42(38(71)22-40(57)72)61-51(79)43(47(75)46(74)31-14-17-37(70)39(19-31)85-89-87-86-83)62-50(78)36-21-33(69)25-65(36)55(81)41(27(3)67)60-49(35)77/h8-17,19,26-27,32-33,35-36,38,41-47,67-71,73-75,83H,4-7,18,20-25H2,1-3H3,(H2,57,72)(H,58,80)(H,59,76)(H,60,77)(H,61,79)(H,62,78)
• InChIKey: DCLJRKSKKQKVOQ-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 473.98 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.37
LogP ≤ 5	-1.79
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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 20655564) 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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is CCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)NC4CC(O)CNC(=O)C5C(O)C(C)CN5C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c5ccc(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)-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is DCLJRKSKKQKVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N10O21S2/c1-4-5-6-7-18-84-34-15-12-30(13-16-34)54-64-63-53(88-54)29-10-8-28(9-11-29)48(76)59-35-20-32(68)23-58-52(80)44-45(73)26(2)24-66(44)56(82)42(38(71)22-40(57)72)61-51(79)43(47(75)46(74)31-14-17-37(70)39(19-31)85-89-87-86-83)62-50(78)36-21-33(69)25-65(36)55(81)41(27(3)67)60-49(35)77/h8-17,19,26-27,32-33,35-36,38,41-47,67-71,73-75,83H,4-7,18,20-25H2,1-3H3,(H2,57,72)(H,58,80)(H,59,76)(H,60,77)(H,61,79)(H,62,78).

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-hexoxyphenyl)-1,3,4-thiadiazol-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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 1285.37 g/mol, XLogP of -1.79, 21 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-hexoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20655564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).