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

C64H82N8O18 — CID 123242653

IUPACN-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESC#CC1CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c3ccc(O)cc3)NC(=O)C3CC(O)CN3C(=O)C(C(C)O)NC(=O)C(NC(=O)c3ccc(-c4ccc(-c5ccc(OCCCCC)cc5)cc4)cc3)CC(O)C(NCCOCCOC)NC(=O)C2C1O
InChIInChI=1S/C64H82N8O18/c1-6-8-9-27-90-46-24-20-41(21-25-46)39-12-10-38(11-13-39)40-14-16-43(17-15-40)58(81)66-47-32-49(77)57(65-26-28-89-30-29-88-5)70-62(85)53-54(78)37(7-2)33-72(53)64(87)51(36(4)74)68-61(84)52(56(80)55(79)42-18-22-44(75)23-19-42)69-60(83)48-31-45(76)34-71(48)63(86)50(35(3)73)67-59(47)82/h2,10-25,35-37,45,47-57,65,73-80H,6,8-9,26-34H2,1,3-5H3,(H,66,81)(H,67,82)(H,68,84)(H,69,83)(H,70,85)
InChIKeyQVSUTVDPRMKRMK-UHFFFAOYSA-N
MW1251.40 g/mol
LogP-1.05
Rot. Bonds21

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

N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 123242653) has the molecular formula C64H82N8O18 and a molecular weight of 1251.40 g/mol. Its IUPAC name is N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
PubChem CID123242653
Molecular FormulaC64H82N8O18
Molecular Weight1251.40 g/mol
Exact Mass1250.57
IUPAC NameN-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESC#CC1CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c3ccc(O)cc3)NC(=O)C3CC(O)CN3C(=O)C(C(C)O)NC(=O)C(NC(=O)c3ccc(-c4ccc(-c5ccc(OCCCCC)cc5)cc4)cc3)CC(O)C(NCCOCCOC)NC(=O)C2C1O
InChIInChI=1S/C64H82N8O18/c1-6-8-9-27-90-46-24-20-41(21-25-46)39-12-10-38(11-13-39)40-14-16-43(17-15-40)58(81)66-47-32-49(77)57(65-26-28-89-30-29-88-5)70-62(85)53-54(78)37(7-2)33-72(53)64(87)51(36(4)74)68-61(84)52(56(80)55(79)42-18-22-44(75)23-19-42)69-60(83)48-31-45(76)34-71(48)63(86)50(35(3)73)67-59(47)82/h2,10-25,35-37,45,47-57,65,73-80H,6,8-9,26-34H2,1,3-5H3,(H,66,81)(H,67,82)(H,68,84)(H,69,83)(H,70,85)
InChIKeyQVSUTVDPRMKRMK-UHFFFAOYSA-N
XLogP-1.05
TPSA387.68 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.40
LogP ≤ 5-1.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[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-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-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-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 123242653) is N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-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-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-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-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is C#CC1CN2C(=O)C(C(C)O)NC(=O)C(C(O)C(O)c3ccc(O)cc3)NC(=O)C3CC(O)CN3C(=O)C(C(C)O)NC(=O)C(NC(=O)c3ccc(-c4ccc(-c5ccc(OCCCCC)cc5)cc4)cc3)CC(O)C(NCCOCCOC)NC(=O)C2C1O.
What is the InChIKey of N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The InChIKey is QVSUTVDPRMKRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82N8O18/c1-6-8-9-27-90-46-24-20-41(21-25-46)39-12-10-38(11-13-39)40-14-16-43(17-15-40)58(81)66-47-32-49(77)57(65-26-28-89-30-29-88-5)70-62(85)53-54(78)37(7-2)33-72(53)64(87)51(36(4)74)68-61(84)52(56(80)55(79)42-18-22-44(75)23-19-42)69-60(83)48-31-45(76)34-71(48)63(86)50(35(3)73)67-59(47)82/h2,10-25,35-37,45,47-57,65,73-80H,6,8-9,26-34H2,1,3-5H3,(H,66,81)(H,67,82)(H,68,84)(H,69,83)(H,70,85).
What are the key properties of N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-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 1251.40 g/mol, XLogP of -1.05, 21 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-26-ethynyl-11,20,25-trihydroxy-3,15-bis(1-hydroxyethyl)-21-[2-(2-methoxyethoxy)ethylamino]-2,5,8,14,17,23-hexaoxo-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 123242653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).