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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide

C60H84N10O22S — CID 20655478

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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide (PubChem CID 20655478) has the molecular formula C60H84N10O22S and a molecular weight of 1329.45 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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide
• PubChem CID: 20655478
• Molecular Formula: C60H84N10O22S
• Molecular Weight: 1329.45 g/mol
• Exact Mass: 1328.55
• 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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide
• SMILES: COCCCCCCCOc1ccc(N2CCN(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)CC2)cc1
• InChI: InChI=1S/C60H84N10O22S/c1-32-30-70-50(51(32)77)58(84)62-29-38(72)26-41(63-54(80)34-9-12-36(13-10-34)67-19-21-68(22-20-67)37-14-16-40(17-15-37)89-24-8-6-4-5-7-23-88-3)55(81)64-47(33(2)71)59(85)69-31-39(73)27-42(69)56(82)66-49(57(83)65-48(60(70)86)44(75)28-46(61)76)53(79)52(78)35-11-18-43(74)45(25-35)90-93-92-91-87/h9-18,25,32-33,38-39,41-42,44,47-53,71-75,77-79,87H,4-8,19-24,26-31H2,1-3H3,(H2,61,76)(H,62,84)(H,63,80)(H,64,81)(H,65,83)(H,66,82)
• InChIKey: QTHOHJGJGTVLCX-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 463.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.45
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide (CID 20655478) 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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide is COCCCCCCCOc1ccc(N2CCN(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)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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide?

The InChIKey is QTHOHJGJGTVLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H84N10O22S/c1-32-30-70-50(51(32)77)58(84)62-29-38(72)26-41(63-54(80)34-9-12-36(13-10-34)67-19-21-68(22-20-67)37-14-16-40(17-15-37)89-24-8-6-4-5-7-23-88-3)55(81)64-47(33(2)71)59(85)69-31-39(73)27-42(69)56(82)66-49(57(83)65-48(60(70)86)44(75)28-46(61)76)53(79)52(78)35-11-18-43(74)45(25-35)90-93-92-91-87/h9-18,25,32-33,38-39,41-42,44,47-53,71-75,77-79,87H,4-8,19-24,26-31H2,1-3H3,(H2,61,76)(H,62,84)(H,63,80)(H,64,81)(H,65,83)(H,66,82).

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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide has a molecular weight of 1329.45 g/mol, XLogP of -2.63, 24 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-[4-[4-(7-methoxyheptoxy)phenyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 20655478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).