45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid

C58H62O14 — CID 101272777

About 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid

45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid (PubChem CID 101272777) has the molecular formula C58H62O14 and a molecular weight of 983.12 g/mol. Its IUPAC name is 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid.

Molecular Properties

• Compound Name: 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid
• PubChem CID: 101272777
• Molecular Formula: C58H62O14
• Molecular Weight: 983.12 g/mol
• Exact Mass: 982.41
• IUPAC Name: 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid
• SMILES: Cc1ccc2c(c1)OCCOCCOc1c3cccc1Cc1cccc4c1OCCOCCOc1cc(C(=O)O)ccc1OCCOCCOc1c(cccc1C3)Cc1cccc(c1OCCOCCO2)C4
• InChI: InChI=1S/C58H62O14/c1-40-14-16-50-52(34-40)67-28-20-63-24-32-71-56-45-10-4-11-46(56)38-48-13-5-12-47-37-43-8-2-6-41(54(43)69-30-22-61-18-26-65-50)35-42-7-3-9-44(36-45)55(42)70-31-23-62-19-27-66-51-17-15-49(58(59)60)39-53(51)68-29-21-64-25-33-72-57(47)48/h2-17,34,39H,18-33,35-38H2,1H3,(H,59,60)
• InChIKey: ACQQOKYEGXNDCR-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 148.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.12
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid?

The IUPAC name of 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid (CID 101272777) is 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid.

What is the SMILES notation for 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid?

The canonical SMILES for 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid is Cc1ccc2c(c1)OCCOCCOc1c3cccc1Cc1cccc4c1OCCOCCOc1cc(C(=O)O)ccc1OCCOCCOc1c(cccc1C3)Cc1cccc(c1OCCOCCO2)C4.

What is the InChIKey of 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid?

The InChIKey is ACQQOKYEGXNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62O14/c1-40-14-16-50-52(34-40)67-28-20-63-24-32-71-56-45-10-4-11-46(56)38-48-13-5-12-47-37-43-8-2-6-41(54(43)69-30-22-61-18-26-65-50)35-42-7-3-9-44(36-45)55(42)70-31-23-62-19-27-66-51-17-15-49(58(59)60)39-53(51)68-29-21-64-25-33-72-57(47)48/h2-17,34,39H,18-33,35-38H2,1H3,(H,59,60).

What are the key properties of 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid?

45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid has a molecular weight of 983.12 g/mol, XLogP of 8.89, 1 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 45-methyl-3,6,9,16,19,22,36,39,42,49,52,55-dodecaoxanonacyclo[32.32.1.124,57.02,63.010,15.023,28.030,35.043,48.056,61]octahexaconta-1(66),2(63),10(15),11,13,23,25,27,30(35),31,33,43(48),44,46,56,58,60,64-octadecaene-12-carboxylic acid is sourced from PubChem (CID 101272777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).