[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate

C27H36N2O8 — CID 59040171

IUPAC[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC[C@@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H36N2O8/c1-7-19-24(37-21(30)13-16(4)10-8-9-15(2)3)18(6)36-27(34)20(14-35-26(19)33)29-25(32)22-23(31)17(5)11-12-28-22/h9,11-13,18-20,24,31H,7-8,10,14H2,1-6H3,(H,29,32)/b16-13+/t18-,19-,20-,24-/m0/s1
InChIKeyACWAAHUXRXFSLT-NUXXPURVSA-N
MW516.59 g/mol
LogP3.31
Rot. Bonds8

About [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate

[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 59040171) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID59040171
Molecular FormulaC27H36N2O8
Molecular Weight516.59 g/mol
Exact Mass516.25
IUPAC Name[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC[C@@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H36N2O8/c1-7-19-24(37-21(30)13-16(4)10-8-9-15(2)3)18(6)36-27(34)20(14-35-26(19)33)29-25(32)22-23(31)17(5)11-12-28-22/h9,11-13,18-20,24,31H,7-8,10,14H2,1-6H3,(H,29,32)/b16-13+/t18-,19-,20-,24-/m0/s1
InChIKeyACWAAHUXRXFSLT-NUXXPURVSA-N
XLogP3.31
TPSA141.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] butanoate
CID 20636677
[3-[[3-(2-bromopropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20636700
[(3S,6S,7R,8R)-3-[[3-(3-cyclopropylpropanoyloxy)-4-methylpyridine-2-carbonyl]amino]-8-ethyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59036861
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-chlorobutanoate
CID 20636708
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] cyclohexanecarboxylate
CID 20636679
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2-ethylhexanoate
CID 20636652
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 4-propylbenzoate
CID 20636672
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 3,4-dichlorobenzoate
CID 20636659
[2-[[7-ethyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methyl-3-pyridinyl] 2,5-dichloropyridine-3-carboxylate
CID 20636647
N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 20798330
[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 59879371
[(3S,6S,7R,8R)-8-[(4-formamidophenyl)methyl]-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 15452511

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate (CID 59040171) is [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate is CC[C@@H]1C(=O)OC[C@H](NC(=O)c2nccc(C)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is ACWAAHUXRXFSLT-NUXXPURVSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-7-19-24(37-21(30)13-16(4)10-8-9-15(2)3)18(6)36-27(34)20(14-35-26(19)33)29-25(32)22-23(31)17(5)11-12-28-22/h9,11-13,18-20,24,31H,7-8,10,14H2,1-6H3,(H,29,32)/b16-13+/t18-,19-,20-,24-/m0/s1.
What are the key properties of [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate?
[(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 516.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7R,8R)-8-ethyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 59040171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).