4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C58H76N10O18S — CID 59997991

About 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 59997991) has the molecular formula C58H76N10O18S and a molecular weight of 1233.36 g/mol. Its IUPAC name is 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 59997991
• Molecular Formula: C58H76N10O18S
• Molecular Weight: 1233.36 g/mol
• Exact Mass: 1232.51
• IUPAC Name: 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O
• InChI: InChI=1S/C58H76N10O18S/c1-31-29-68-50(51(31)75)56(80)60-27-39(70)25-41(61-52(76)36-12-10-34(11-13-36)35-14-16-38(17-15-35)66-21-19-65(20-22-66)37-7-5-4-6-8-37)53(77)62-47(32(2)69)57(81)67-30-40(71)26-42(67)54(78)63-48(55(79)64-49(58(68)82)45(74)28-59-3)44(73)23-33-9-18-43(72)46(24-33)84-87-86-85-83/h9-18,24,31-32,37,39-42,44-45,47-51,69-75,83H,4-8,19-23,25-30H2,1-2H3,(H,60,80)(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t31-,32+,39+,40+,41+,42+,44-,45-,47+,48+,49+,50+,51+/m1/s1
• InChIKey: WJGUIVASHPTKJW-COFVSAPJSA-N
• XLogP: -1.26
• TPSA: 386.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.36
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 59997991) is 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is [C-]#[N+]C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OSOOO)c2)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](NC(=O)c2ccc(-c3ccc(N4CCN(C5CCCCC5)CC4)cc3)cc2)C[C@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@H](C)CN2C1=O.

What is the InChIKey of 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is WJGUIVASHPTKJW-COFVSAPJSA-N. The full InChI is InChI=1S/C58H76N10O18S/c1-31-29-68-50(51(31)75)56(80)60-27-39(70)25-41(61-52(76)36-12-10-34(11-13-36)35-14-16-38(17-15-35)66-21-19-65(20-22-66)37-7-5-4-6-8-37)53(77)62-47(32(2)69)57(81)67-30-40(71)26-42(67)54(78)63-48(55(79)64-49(58(68)82)45(74)28-59-3)44(73)23-33-9-18-43(72)46(24-33)84-87-86-85-83/h9-18,24,31-32,37,39-42,44-45,47-51,69-75,83H,4-8,19-23,25-30H2,1-2H3,(H,60,80)(H,61,76)(H,62,77)(H,63,78)(H,64,79)/t31-,32+,39+,40+,41+,42+,44-,45-,47+,48+,49+,50+,51+/m1/s1.

What are the key properties of 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1233.36 g/mol, XLogP of -1.26, 15 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-N-[(3S,6S,9S,11S,15S,18S,20S,24S,25S,26R)-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-3-[(1R)-1-hydroxy-2-isocyanoethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 59997991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).