N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C62H82N8O17 — CID 130242167

About N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 130242167) has the molecular formula C62H82N8O17 and a molecular weight of 1211.38 g/mol. Its IUPAC name is N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 130242167
• Molecular Formula: C62H82N8O17
• Molecular Weight: 1211.38 g/mol
• Exact Mass: 1210.58
• IUPAC Name: N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)C(NC(CO)CO)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@@H](C)O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C(C(C)C)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C62H82N8O17/c1-6-7-8-25-87-44-23-19-38(20-24-44)36-11-9-35(10-12-36)37-13-15-40(16-14-37)56(80)64-45-27-47(76)55(63-41(30-71)31-72)68-60(84)51-52(77)33(4)28-70(51)62(86)49(34(5)73)66-59(83)50(54(79)53(78)39-17-21-42(74)22-18-39)67-58(82)46-26-43(75)29-69(46)61(85)48(32(2)3)65-57(45)81/h9-24,32-34,41,43,45-55,63,71-79H,6-8,25-31H2,1-5H3,(H,64,80)(H,65,81)(H,66,83)(H,67,82)(H,68,84)/t33-,34+,43+,45?,46?,47+,48?,49?,50?,51?,52-,53-,54-,55?/m0/s1
• InChIKey: HYADCKWSMUQMDX-WVFHFUFLSA-N
• XLogP: -0.70
• TPSA: 389.45 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.38
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 130242167) is N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)NC4C[C@@H](O)C(NC(CO)CO)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@@H](C)O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)C5C[C@@H](O)CN5C(=O)C(C(C)C)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is HYADCKWSMUQMDX-WVFHFUFLSA-N. The full InChI is InChI=1S/C62H82N8O17/c1-6-7-8-25-87-44-23-19-38(20-24-44)36-11-9-35(10-12-36)37-13-15-40(16-14-37)56(80)64-45-27-47(76)55(63-41(30-71)31-72)68-60(84)51-52(77)33(4)28-70(51)62(86)49(34(5)73)66-59(83)50(54(79)53(78)39-17-21-42(74)22-18-39)67-58(82)46-26-43(75)29-69(46)61(85)48(32(2)3)65-57(45)81/h9-24,32-34,41,43,45-55,63,71-79H,6-8,25-31H2,1-5H3,(H,64,80)(H,65,81)(H,66,83)(H,67,82)(H,68,84)/t33-,34+,43+,45?,46?,47+,48?,49?,50?,51?,52-,53-,54-,55?/m0/s1.

What are the key properties of N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1211.38 g/mol, XLogP of -0.70, 18 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 130242167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).