1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

C91H104O23 — CID 58224477

IUPAC1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)OCC1CO1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C91H104O23/c1-14-82(4,74(99)108-62-36-22-15-23-37-62)53-86(8,75(100)109-63-38-24-16-25-39-63)57-88(10,77(102)111-65-42-28-18-29-43-65)59-90(12,79(104)113-67-46-32-20-33-47-67)61-91(13,80(105)114-68-48-34-21-35-49-68)60-89(11,78(103)112-66-44-30-19-31-45-66)58-87(9,76(101)110-64-40-26-17-27-41-64)56-85(7,73(98)107-51-69-50-106-69)55-84(6,72(96)97)54-83(5,71(94)95)52-81(2,3)70(92)93/h15-49,69H,14,50-61H2,1-13H3,(H,92,93)(H,94,95)(H,96,97)
InChIKeyLZXQZTQDIKDPFS-UHFFFAOYSA-N
MW1565.81 g/mol
LogP16.82
Rot. Bonds41

About 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid

1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (PubChem CID 58224477) has the molecular formula C91H104O23 and a molecular weight of 1565.81 g/mol. Its IUPAC name is 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Name1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
PubChem CID58224477
Molecular FormulaC91H104O23
Molecular Weight1565.81 g/mol
Exact Mass1564.70
IUPAC Name1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)OCC1CO1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C91H104O23/c1-14-82(4,74(99)108-62-36-22-15-23-37-62)53-86(8,75(100)109-63-38-24-16-25-39-63)57-88(10,77(102)111-65-42-28-18-29-43-65)59-90(12,79(104)113-67-46-32-20-33-47-67)61-91(13,80(105)114-68-48-34-21-35-49-68)60-89(11,78(103)112-66-44-30-19-31-45-66)58-87(9,76(101)110-64-40-26-17-27-41-64)56-85(7,73(98)107-51-69-50-106-69)55-84(6,72(96)97)54-83(5,71(94)95)52-81(2,3)70(92)93/h15-49,69H,14,50-61H2,1-13H3,(H,92,93)(H,94,95)(H,96,97)
InChIKeyLZXQZTQDIKDPFS-UHFFFAOYSA-N
XLogP16.82
TPSA334.83 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001565.81
LogP ≤ 516.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-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 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The IUPAC name of 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid (CID 58224477) is 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid.
What is the SMILES notation for 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The canonical SMILES for 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)O)C(=O)O)C(=O)O)C(=O)OCC1CO1)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 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
The InChIKey is LZXQZTQDIKDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H104O23/c1-14-82(4,74(99)108-62-36-22-15-23-37-62)53-86(8,75(100)109-63-38-24-16-25-39-63)57-88(10,77(102)111-65-42-28-18-29-43-65)59-90(12,79(104)113-67-46-32-20-33-47-67)61-91(13,80(105)114-68-48-34-21-35-49-68)60-89(11,78(103)112-66-44-30-19-31-45-66)58-87(9,76(101)110-64-40-26-17-27-41-64)56-85(7,73(98)107-51-69-50-106-69)55-84(6,72(96)97)54-83(5,71(94)95)52-81(2,3)70(92)93/h15-49,69H,14,50-61H2,1-13H3,(H,92,93)(H,94,95)(H,96,97).
What are the key properties of 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid?
1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid has a molecular weight of 1565.81 g/mol, XLogP of 16.82, 41 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-7-(oxiran-2-ylmethoxycarbonyl)-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid is sourced from PubChem (CID 58224477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).