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

C63H82N6O18 — CID 160855711

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

N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 160855711) has the molecular formula C63H82N6O18 and a molecular weight of 1211.37 g/mol. Its IUPAC name is N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 160855711
• Molecular Formula: C63H82N6O18
• Molecular Weight: 1211.37 g/mol
• Exact Mass: 1210.57
• IUPAC Name: N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[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)CC(=O)C5C[C@@H](O)CC5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C63H82N6O18/c1-5-6-7-24-87-44-22-18-38(19-23-44)36-10-8-35(9-11-36)37-12-14-40(15-13-37)59(82)65-48-28-50(77)58(64-41(30-70)31-71)68-62(85)53-54(78)32(2)29-69(53)63(86)52(34(4)73)67-60(83)47(57(81)55(79)39-16-20-42(74)21-17-39)27-49(76)45-25-43(75)26-46(45)56(80)51(33(3)72)66-61(48)84/h8-23,32-34,41,43,45-48,50-55,57-58,64,70-75,77-79,81H,5-7,24-31H2,1-4H3,(H,65,82)(H,66,84)(H,67,83)(H,68,85)/t32-,33+,34+,43+,45?,46?,47?,48-,50+,51?,52?,53?,54-,55-,57-,58?/m0/s1
• InChIKey: SJUZUDMXQDOQHJ-CGTBKKKSSA-N
• XLogP: 0.11
• TPSA: 394.41 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.37
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 160855711) is N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

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

The canonical SMILES for N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[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)CC(=O)C5C[C@@H](O)CC5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1.

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

The InChIKey is SJUZUDMXQDOQHJ-CGTBKKKSSA-N. The full InChI is InChI=1S/C63H82N6O18/c1-5-6-7-24-87-44-22-18-38(19-23-44)36-10-8-35(9-11-36)37-12-14-40(15-13-37)59(82)65-48-28-50(77)58(64-41(30-70)31-71)68-62(85)53-54(78)32(2)29-69(53)63(86)52(34(4)73)67-60(83)47(57(81)55(79)39-16-20-42(74)21-17-39)27-49(76)45-25-43(75)26-46(45)56(80)51(33(3)72)66-61(48)84/h8-23,32-34,41,43,45-48,50-55,57-58,64,70-75,77-79,81H,5-7,24-31H2,1-4H3,(H,65,82)(H,66,84)(H,67,83)(H,68,85)/t32-,33+,34+,43+,45?,46?,47?,48-,50+,51?,52?,53?,54-,55-,57-,58?/m0/s1.

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

N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1211.37 g/mol, XLogP of 0.11, 18 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,16,22-tetrazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 160855711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).