6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid

C81H104N2O13 — CID 162824414

About 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid

6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid (PubChem CID 162824414) has the molecular formula C81H104N2O13 and a molecular weight of 1313.72 g/mol. Its IUPAC name is 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid
• PubChem CID: 162824414
• Molecular Formula: C81H104N2O13
• Molecular Weight: 1313.72 g/mol
• Exact Mass: 1312.75
• IUPAC Name: 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid
• SMILES: CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4(CO)C#CCC5CCCC56CCC5(CCCC7(C5)OC4(CC4C5=C7CC=C5C5(CCCO)COCC7CC89CC4(NNC8CC4(C9)CC89CCCC8CCC8CCC%10CCCC%10%11CCC4(C%11)C89)C75)C(O)C3O)C6)c2c1O
• InChI: InChI=1S/C81H104N2O13/c1-45-59(46(2)86)63(88)60-53(62(45)87)31-48(68(91)92)32-57(60)94-69-64(89)67(90)81-34-56-61-54(17-18-55(61)78(96-81)24-7-19-70(38-78)26-27-71(37-70)20-3-9-50(71)11-6-25-79(81,43-85)95-69)76(23-8-30-84)44-93-36-49-33-73-39-74(35-58(73)82-83-80(56,41-73)66(49)76)42-75-22-5-12-52(75)16-14-47-13-15-51-10-4-21-72(51)28-29-77(74,40-72)65(47)75/h17,31-32,47,49-52,56,58,64-67,69,82-85,87-90H,3-5,7-16,18-24,26-30,33-44H2,1-2H3,(H,91,92)
• InChIKey: GIMVOBHWVQWQTQ-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 236.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1313.72
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The IUPAC name of 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid (CID 162824414) is 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid.

What is the SMILES notation for 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The canonical SMILES for 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4(CO)C#CCC5CCCC56CCC5(CCCC7(C5)OC4(CC4C5=C7CC=C5C5(CCCO)COCC7CC89CC4(NNC8CC4(C9)CC89CCCC8CCC8CCC%10CCCC%10%11CCC4(C%11)C89)C75)C(O)C3O)C6)c2c1O.

What is the InChIKey of 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

The InChIKey is GIMVOBHWVQWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H104N2O13/c1-45-59(46(2)86)63(88)60-53(62(45)87)31-48(68(91)92)32-57(60)94-69-64(89)67(90)81-34-56-61-54(17-18-55(61)78(96-81)24-7-19-70(38-78)26-27-71(37-70)20-3-9-50(71)11-6-25-79(81,43-85)95-69)76(23-8-30-84)44-93-36-49-33-73-39-74(35-58(73)82-83-80(56,41-73)66(49)76)42-75-22-5-12-52(75)16-14-47-13-15-51-10-4-21-72(51)28-29-77(74,40-72)65(47)75/h17,31-32,47,49-52,56,58,64-67,69,82-85,87-90H,3-5,7-16,18-24,26-30,33-44H2,1-2H3,(H,91,92).

What are the key properties of 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid?

6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid has a molecular weight of 1313.72 g/mol, XLogP of 12.50, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-4-[23,24-dihydroxy-27-(hydroxymethyl)-6-(3-hydroxypropyl)spiro[8,26,42-trioxa-17,18-diazadodecacyclo[20.19.1.11,38.12,20.16,10.112,19.135,38.012,16.022,27.031,35.05,45.019,47]heptatetraconta-2(45),4-dien-28-yne-14,20'-hexacyclo[9.9.1.11,4.04,8.014,18.018,21]docosane]-25-yl]oxy-5,8-dihydroxy-7-methylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 162824414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).