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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C63H84N8O17 — CID 159460764

IUPACN-[(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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESCCCCCOc1ccc(-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)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIInChI=1S/C63H84N8O17/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)58(81)66-47-31-50(77)57(65-25-28-87-27-24-64)69-61(84)53-54(78)34(2)32-71(53)63(86)52(36(4)73)67-59(82)46(56(80)55(79)41-16-20-43(74)21-17-41)30-49(76)48-29-44(75)33-70(48)62(85)51(35(3)72)68-60(47)83/h8-23,34-36,44,46-48,50-57,65,72-75,77-80H,5-7,24-33,64H2,1-4H3,(H,66,81)(H,67,82)(H,68,83)(H,69,84)/t34-,35+,36+,44+,46?,47-,48?,50+,51?,52?,53?,54-,55-,56-,57?/m0/s1
InChIKeyLUOIQKQNMQBYJN-LLRBAXCQSA-N
MW1225.40 g/mol
LogP-0.26
Rot. Bonds20

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-1,4,13,16,22-pentazatricyclo[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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 159460764) has the molecular formula C63H84N8O17 and a molecular weight of 1225.40 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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
PubChem CID159460764
Molecular FormulaC63H84N8O17
Molecular Weight1225.40 g/mol
Exact Mass1224.60
IUPAC NameN-[(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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESCCCCCOc1ccc(-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)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIInChI=1S/C63H84N8O17/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)58(81)66-47-31-50(77)57(65-25-28-87-27-24-64)69-61(84)53-54(78)34(2)32-71(53)63(86)52(36(4)73)67-59(82)46(56(80)55(79)41-16-20-43(74)21-17-41)30-49(76)48-29-44(75)33-70(48)62(85)51(35(3)72)68-60(47)83/h8-23,34-36,44,46-48,50-57,65,72-75,77-80H,5-7,24-33,64H2,1-4H3,(H,66,81)(H,67,82)(H,68,83)(H,69,84)/t34-,35+,36+,44+,46?,47-,48?,50+,51?,52?,53?,54-,55-,56-,57?/m0/s1
InChIKeyLUOIQKQNMQBYJN-LLRBAXCQSA-N
XLogP-0.26
TPSA392.44 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001225.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide with MolForge

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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-1,4,13,16,22-pentazatricyclo[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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 159460764) 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-1,4,13,16,22-pentazatricyclo[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-1,4,13,16,22-pentazatricyclo[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-1,4,13,16,22-pentazatricyclo[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)CN5C(=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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The InChIKey is LUOIQKQNMQBYJN-LLRBAXCQSA-N. The full InChI is InChI=1S/C63H84N8O17/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)58(81)66-47-31-50(77)57(65-25-28-87-27-24-64)69-61(84)53-54(78)34(2)32-71(53)63(86)52(36(4)73)67-59(82)46(56(80)55(79)41-16-20-43(74)21-17-41)30-49(76)48-29-44(75)33-70(48)62(85)51(35(3)72)68-60(47)83/h8-23,34-36,44,46-48,50-57,65,72-75,77-80H,5-7,24-33,64H2,1-4H3,(H,66,81)(H,67,82)(H,68,83)(H,69,84)/t34-,35+,36+,44+,46?,47-,48?,50+,51?,52?,53?,54-,55-,56-,57?/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-1,4,13,16,22-pentazatricyclo[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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1225.40 g/mol, XLogP of -0.26, 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-1,4,13,16,22-pentazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 159460764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).