[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate

C26H39N3O6 — CID 163073991

IUPAC[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(OC)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C26H39N3O6/c1-5-26(16-29-25(27)28-3)9-6-7-18(23(35-17(2)31)14-21(32)8-10-26)11-19-13-24(34-4)22(33)12-20(19)15-30/h12-13,18,21,23,30,32-33H,5,7-8,10-11,14-16H2,1-4H3,(H3,27,28,29)/t18-,21+,23+,26+/m1/s1
InChIKeyMPKFVBYCAZOQPA-KGCPGCNSSA-N
MW489.61 g/mol
LogP1.85
Rot. Bonds8

About [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate

[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate (PubChem CID 163073991) has the molecular formula C26H39N3O6 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
PubChem CID163073991
Molecular FormulaC26H39N3O6
Molecular Weight489.61 g/mol
Exact Mass489.28
IUPAC Name[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(OC)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1
InChIInChI=1S/C26H39N3O6/c1-5-26(16-29-25(27)28-3)9-6-7-18(23(35-17(2)31)14-21(32)8-10-26)11-19-13-24(34-4)22(33)12-20(19)15-30/h12-13,18,21,23,30,32-33H,5,7-8,10-11,14-16H2,1-4H3,(H3,27,28,29)/t18-,21+,23+,26+/m1/s1
InChIKeyMPKFVBYCAZOQPA-KGCPGCNSSA-N
XLogP1.85
TPSA146.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate with MolForge

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Related Compounds

[(1S,2S,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-[(2S,4R)-2-(methylaminomethyl)piperidin-4-yl]oxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162826739
[(1S,2R,6R,9S)-2-[[5-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)phenyl]methyl]-6-ethyl-9-hydroxy-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 163097967
[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
CID 163060772
[(5R,6S,9S,11S,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093435
[(5R,6R,9S,11R,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093434
[(1S,2S,6R,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[2-[[(2S)-2-hydroxypropyl]amino]ethyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162938886
[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
CID 162837815
[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
CID 162829289
[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
CID 162832272
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
4-(hydroxymethyl)-2-methoxy-5-methylphenol
CID 15340173
2,5-diethyl-4-methoxyphenol
CID 162375149

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate (CID 163073991) is [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate is CC[C@]1(CN/C(N)=N/C)C#CC[C@H](Cc2cc(OC)c(O)cc2CO)[C@@H](OC(C)=O)C[C@@H](O)CC1.
What is the InChIKey of [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
The InChIKey is MPKFVBYCAZOQPA-KGCPGCNSSA-N. The full InChI is InChI=1S/C26H39N3O6/c1-5-26(16-29-25(27)28-3)9-6-7-18(23(35-17(2)31)14-21(32)8-10-26)11-19-13-24(34-4)22(33)12-20(19)15-30/h12-13,18,21,23,30,32-33H,5,7-8,10-11,14-16H2,1-4H3,(H3,27,28,29)/t18-,21+,23+,26+/m1/s1.
What are the key properties of [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate?
[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate has a molecular weight of 489.61 g/mol, XLogP of 1.85, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 163073991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).