6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 162824415

IUPAC6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@]4(CO)C#CC[C@@H]5CCC[C@]56CC[C@@]5(CCC[C@]7(C5)O[C@@]4(C[C@@H]4C5=C7CC=C5[C@@]5(CCCO)COC[C@@H]7C[C@]89C[C@@]4(NN[C@H]8C[C@@]4(C9)C[C@]89CCC[C@H]8CC[C@@H]8CC[C@@H]%10CCC[C@@]%10%11CC[C@]4(C%11)[C@H]89)[C@H]75)C(O)[C@H]3O)C6)c2c1O
InChIInChI=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)/t47-,49-,50-,51-,52-,56+,58-,64+,65+,66+,67?,69+,70-,71+,72-,73-,74+,75+,76+,77-,78+,79+,80-,81-/m0/s1
InChIKeyGIMVOBHWVQWQTQ-LGXARAOISA-N
MW1313.72 g/mol
LogP12.50
Rot. Bonds8

About 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 162824415) has the molecular formula C81H104N2O13 and a molecular weight of 1313.72 g/mol. Its IUPAC name is 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 Name6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 CID162824415
Molecular FormulaC81H104N2O13
Molecular Weight1313.72 g/mol
Exact Mass1312.75
IUPAC Name6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@]4(CO)C#CC[C@@H]5CCC[C@]56CC[C@@]5(CCC[C@]7(C5)O[C@@]4(C[C@@H]4C5=C7CC=C5[C@@]5(CCCO)COC[C@@H]7C[C@]89C[C@@]4(NN[C@H]8C[C@@]4(C9)C[C@]89CCC[C@H]8CC[C@@H]8CC[C@@H]%10CCC[C@@]%10%11CC[C@]4(C%11)[C@H]89)[C@H]75)C(O)[C@H]3O)C6)c2c1O
InChIInChI=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)/t47-,49-,50-,51-,52-,56+,58-,64+,65+,66+,67?,69+,70-,71+,72-,73-,74+,75+,76+,77-,78+,79+,80-,81-/m0/s1
InChIKeyGIMVOBHWVQWQTQ-LGXARAOISA-N
XLogP12.50
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.72
LogP ≤ 512.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 162824415) is 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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(O[C@@H]3O[C@@]4(CO)C#CC[C@@H]5CCC[C@]56CC[C@@]5(CCC[C@]7(C5)O[C@@]4(C[C@@H]4C5=C7CC=C5[C@@]5(CCCO)COC[C@@H]7C[C@]89C[C@@]4(NN[C@H]8C[C@@]4(C9)C[C@]89CCC[C@H]8CC[C@@H]8CC[C@@H]%10CCC[C@@]%10%11CC[C@]4(C%11)[C@H]89)[C@H]75)C(O)[C@H]3O)C6)c2c1O.
What is the InChIKey of 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-LGXARAOISA-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)/t47-,49-,50-,51-,52-,56+,58-,64+,65+,66+,67?,69+,70-,71+,72-,73-,74+,75+,76+,77-,78+,79+,80-,81-/m0/s1.
What are the key properties of 6-acetyl-4-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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-[(1R,1'S,4'S,6S,8'S,10R,11'S,12S,14S,14'S,16S,18'R,19S,20R,21'R,22S,23R,24R,25R,27R,31S,35R,38S,47R)-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 162824415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).