4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide

C69H102N10O20S — CID 59064930

About 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide

4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide (PubChem CID 59064930) has the molecular formula C69H102N10O20S and a molecular weight of 1423.69 g/mol. Its IUPAC name is 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide.

Molecular Properties

• Compound Name: 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide
• PubChem CID: 59064930
• Molecular Formula: C69H102N10O20S
• Molecular Weight: 1423.69 g/mol
• Exact Mass: 1422.70
• IUPAC Name: 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)C(NC(=O)c2ccc(-c3ccc(N4CCN(C5CCC(C)(C6CCCCC6)CC5)CC4)cc3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNCC(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C69H102N10O20S/c1-39-35-79-60(61(39)88)66(93)71-34-49(83)31-51(72-62(89)45-12-10-43(11-13-45)44-14-16-47(17-15-44)76-25-27-77(28-26-76)48-19-22-69(3,23-20-48)46-7-5-4-6-8-46)63(90)73-57(40(2)82)67(94)78-36-50(84)32-52(78)64(91)74-58(55(87)29-41-9-18-53(85)56(30-41)99-100(96,97)98)65(92)75-59(68(79)95)54(86)21-24-70-33-42(37-80)38-81/h9-18,30,39-40,42,46,48-52,54-55,57-61,70,80-88,96-98H,4-8,19-29,31-38H2,1-3H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t39-,40+,48?,49+,50+,51?,52-,54+,55+,57-,58-,59-,60-,61-,69?/m0/s1
• InChIKey: NTBVMDDTUVQRPD-CYRORVPFSA-N
• XLogP: -0.24
• TPSA: 456.62 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.69
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide?

The IUPAC name of 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide (CID 59064930) is 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide.

What is the SMILES notation for 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide?

The canonical SMILES for 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide is C[C@@H](O)[C@@H]1NC(=O)C(NC(=O)c2ccc(-c3ccc(N4CCN(C5CCC(C)(C6CCCCC6)CC5)CC4)cc3)cc2)C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CCNCC(CO)CO)NC(=O)[C@H]([C@H](O)Cc2ccc(O)c(OS(O)(O)O)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide?

The InChIKey is NTBVMDDTUVQRPD-CYRORVPFSA-N. The full InChI is InChI=1S/C69H102N10O20S/c1-39-35-79-60(61(39)88)66(93)71-34-49(83)31-51(72-62(89)45-12-10-43(11-13-45)44-14-16-47(17-15-44)76-25-27-77(28-26-76)48-19-22-69(3,23-20-48)46-7-5-4-6-8-46)63(90)73-57(40(2)82)67(94)78-36-50(84)32-52(78)64(91)74-58(55(87)29-41-9-18-53(85)56(30-41)99-100(96,97)98)65(92)75-59(68(79)95)54(86)21-24-70-33-42(37-80)38-81/h9-18,30,39-40,42,46,48-52,54-55,57-61,70,80-88,96-98H,4-8,19-29,31-38H2,1-3H3,(H,71,93)(H,72,89)(H,73,90)(H,74,91)(H,75,92)/t39-,40+,48?,49+,50+,51?,52-,54+,55+,57-,58-,59-,60-,61-,69?/m0/s1.

What are the key properties of 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide?

4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide has a molecular weight of 1423.69 g/mol, XLogP of -0.24, 20 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-cyclohexyl-4-methylcyclohexyl)piperazin-1-yl]phenyl]-N-[(3S,6S,9S,11R,15S,20R,24S,25S,26S)-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-3-[(1R)-1-hydroxy-3-[[3-hydroxy-2-(hydroxymethyl)propyl]amino]propyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trihydroxy-λ4-sulfanyl)oxyphenyl]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]benzamide is sourced from PubChem (CID 59064930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).