N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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

C64H85N7O17 — CID 157172338

About N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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 157172338) has the molecular formula C64H85N7O17 and a molecular weight of 1224.42 g/mol. Its IUPAC name is N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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: 157172338
• Molecular Formula: C64H85N7O17
• Molecular Weight: 1224.42 g/mol
• Exact Mass: 1223.60
• IUPAC Name: N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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(NCCOCCN)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/C64H85N7O17/c1-5-6-7-26-88-45-22-18-40(19-23-45)38-10-8-37(9-11-38)39-12-14-42(15-13-39)60(82)67-49-32-51(77)59(66-25-28-87-27-24-65)70-63(85)54-55(78)34(2)33-71(54)64(86)53(36(4)73)69-61(83)48(58(81)56(79)41-16-20-43(74)21-17-41)31-50(76)46-29-44(75)30-47(46)57(80)52(35(3)72)68-62(49)84/h8-23,34-36,44,46-49,51-56,58-59,66,72-75,77-79,81H,5-7,24-33,65H2,1-4H3,(H,67,82)(H,68,84)(H,69,83)(H,70,85)/t34-,35+,36+,44+,46?,47?,48?,49-,51+,52?,53?,54?,55-,56-,58-,59?/m0/s1
• InChIKey: ANPQXTKSJDGXKN-UUNUUTJMSA-N
• XLogP: 0.73
• TPSA: 389.20 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.42
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	14
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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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 157172338) is N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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(NCCOCCN)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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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 ANPQXTKSJDGXKN-UUNUUTJMSA-N. The full InChI is InChI=1S/C64H85N7O17/c1-5-6-7-26-88-45-22-18-40(19-23-45)38-10-8-37(9-11-38)39-12-14-42(15-13-39)60(82)67-49-32-51(77)59(66-25-28-87-27-24-65)70-63(85)54-55(78)34(2)33-71(54)64(86)53(36(4)73)69-61(83)48(58(81)56(79)41-16-20-43(74)21-17-41)31-50(76)46-29-44(75)30-47(46)57(80)52(35(3)72)68-62(49)84/h8-23,34-36,44,46-49,51-56,58-59,66,72-75,77-79,81H,5-7,24-33,65H2,1-4H3,(H,67,82)(H,68,84)(H,69,83)(H,70,85)/t34-,35+,36+,44+,46?,47?,48?,49-,51+,52?,53?,54?,55-,56-,58-,59?/m0/s1.

What are the key properties of N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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 1224.42 g/mol, XLogP of 0.73, 20 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11R,18S,20R,25S,26S)-21-[2-(2-aminoethoxy)ethylamino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-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 157172338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).