7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

C94H113NO23 — CID 58224479

IUPAC7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(C)CC(O)COC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C94H113NO23/c1-16-85(5,77(104)112-66-39-25-18-26-40-66)56-89(9,78(105)113-67-41-27-19-28-42-67)60-91(11,80(107)115-69-45-31-21-32-46-69)62-93(13,82(109)117-71-49-35-23-36-50-71)64-94(14,83(110)118-72-51-37-24-38-52-72)63-92(12,81(108)116-70-47-33-22-34-48-70)61-90(10,79(106)114-68-43-29-20-30-44-68)59-88(8,76(103)111-54-65(96)53-95(15)17-2)58-87(7,75(101)102)57-86(6,74(99)100)55-84(3,4)73(97)98/h18-52,65,96H,16-17,53-64H2,1-15H3,(H,97,98)(H,99,100)(H,101,102)
InChIKeyUOUNVBYJFVICNH-UHFFFAOYSA-N
MW1624.92 g/mol
LogP16.74
Rot. Bonds44

About 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (PubChem CID 58224479) has the molecular formula C94H113NO23 and a molecular weight of 1624.92 g/mol. Its IUPAC name is 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
PubChem CID58224479
Molecular FormulaC94H113NO23
Molecular Weight1624.92 g/mol
Exact Mass1623.77
IUPAC Name7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(C)CC(O)COC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C94H113NO23/c1-16-85(5,77(104)112-66-39-25-18-26-40-66)56-89(9,78(105)113-67-41-27-19-28-42-67)60-91(11,80(107)115-69-45-31-21-32-46-69)62-93(13,82(109)117-71-49-35-23-36-50-71)64-94(14,83(110)118-72-51-37-24-38-52-72)63-92(12,81(108)116-70-47-33-22-34-48-70)61-90(10,79(106)114-68-43-29-20-30-44-68)59-88(8,76(103)111-54-65(96)53-95(15)17-2)58-87(7,75(101)102)57-86(6,74(99)100)55-84(3,4)73(97)98/h18-52,65,96H,16-17,53-64H2,1-15H3,(H,97,98)(H,99,100)(H,101,102)
InChIKeyUOUNVBYJFVICNH-UHFFFAOYSA-N
XLogP16.74
TPSA345.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.92
LogP ≤ 516.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The IUPAC name of 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (CID 58224479) is 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is CCN(C)CC(O)COC(=O)C(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The InChIKey is UOUNVBYJFVICNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H113NO23/c1-16-85(5,77(104)112-66-39-25-18-26-40-66)56-89(9,78(105)113-67-41-27-19-28-42-67)60-91(11,80(107)115-69-45-31-21-32-46-69)62-93(13,82(109)117-71-49-35-23-36-50-71)64-94(14,83(110)118-72-51-37-24-38-52-72)63-92(12,81(108)116-70-47-33-22-34-48-70)61-90(10,79(106)114-68-43-29-20-30-44-68)59-88(8,76(103)111-54-65(96)53-95(15)17-2)58-87(7,75(101)102)57-86(6,74(99)100)55-84(3,4)73(97)98/h18-52,65,96H,16-17,53-64H2,1-15H3,(H,97,98)(H,99,100)(H,101,102).
What are the key properties of 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid has a molecular weight of 1624.92 g/mol, XLogP of 16.74, 44 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 58224479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).