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

C102H129NO23 — CID 88940001

IUPAC7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(CC)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)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C102H129NO23/c1-16-93(6,84(111)119-55-73-40-26-19-27-41-73)64-96(9,85(112)120-56-74-42-28-20-29-43-74)67-98(11,86(113)121-57-75-44-30-21-31-45-75)69-100(13,88(115)123-59-77-48-34-23-35-49-77)71-102(15,90(117)125-61-79-52-38-25-39-53-79)72-101(14,89(116)124-60-78-50-36-24-37-51-78)70-99(12,87(114)122-58-76-46-32-22-33-47-76)68-97(10,91(118)126-62-80(104)54-103(17-2)18-3)66-95(8,83(109)110)65-94(7,82(107)108)63-92(4,5)81(105)106/h19-53,80,104H,16-18,54-72H2,1-15H3,(H,105,106)(H,107,108)(H,109,110)
InChIKeyILIORCJODHAFSY-UHFFFAOYSA-N
MW1737.14 g/mol
LogP18.09
Rot. Bonds52

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

7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (PubChem CID 88940001) has the molecular formula C102H129NO23 and a molecular weight of 1737.14 g/mol. Its IUPAC name is 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
PubChem CID88940001
Molecular FormulaC102H129NO23
Molecular Weight1737.14 g/mol
Exact Mass1735.90
IUPAC Name7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCN(CC)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)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C102H129NO23/c1-16-93(6,84(111)119-55-73-40-26-19-27-41-73)64-96(9,85(112)120-56-74-42-28-20-29-43-74)67-98(11,86(113)121-57-75-44-30-21-31-45-75)69-100(13,88(115)123-59-77-48-34-23-35-49-77)71-102(15,90(117)125-61-79-52-38-25-39-53-79)72-101(14,89(116)124-60-78-50-36-24-37-51-78)70-99(12,87(114)122-58-76-46-32-22-33-47-76)68-97(10,91(118)126-62-80(104)54-103(17-2)18-3)66-95(8,83(109)110)65-94(7,82(107)108)63-92(4,5)81(105)106/h19-53,80,104H,16-18,54-72H2,1-15H3,(H,105,106)(H,107,108)(H,109,110)
InChIKeyILIORCJODHAFSY-UHFFFAOYSA-N
XLogP18.09
TPSA345.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001737.14
LogP ≤ 518.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The IUPAC name of 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (CID 88940001) is 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The canonical SMILES for 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is CCN(CC)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)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The InChIKey is ILIORCJODHAFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H129NO23/c1-16-93(6,84(111)119-55-73-40-26-19-27-41-73)64-96(9,85(112)120-56-74-42-28-20-29-43-74)67-98(11,86(113)121-57-75-44-30-21-31-45-75)69-100(13,88(115)123-59-77-48-34-23-35-49-77)71-102(15,90(117)125-61-79-52-38-25-39-53-79)72-101(14,89(116)124-60-78-50-36-24-37-51-78)70-99(12,87(114)122-58-76-46-32-22-33-47-76)68-97(10,91(118)126-62-80(104)54-103(17-2)18-3)66-95(8,83(109)110)65-94(7,82(107)108)63-92(4,5)81(105)106/h19-53,80,104H,16-18,54-72H2,1-15H3,(H,105,106)(H,107,108)(H,109,110).
What are the key properties of 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid has a molecular weight of 1737.14 g/mol, XLogP of 18.09, 52 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(diethylamino)-2-hydroxypropoxy]carbonyl-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenylmethoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 88940001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).