3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid

C34H51N5O14 — CID 163141166

IUPAC3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCNC)OC=C(C(=O)OC2CCCCC2)[C@@]1(O)/C=C/C1=C(N/C(N)=N/C)C(C(=O)O)=CN(CCO)C1
InChIInChI=1S/C34H51N5O14/c1-4-22-30(53-31-27(50-18-36-2)34(47,48)26(42)24(16-41)52-31)49-17-23(29(45)51-20-8-6-5-7-9-20)33(22,46)11-10-19-14-39(12-13-40)15-21(28(43)44)25(19)38-32(35)37-3/h4,10-11,15,17,20,22,24,26-27,30-31,36,40-42,46-48H,1,5-9,12-14,16,18H2,2-3H3,(H,43,44)(H3,35,37,38)/b11-10+/t22-,24+,26+,27-,30-,31-,33+/m0/s1
InChIKeyJVFAYHBFUXAHIN-OCSLKHOLSA-N
MW753.80 g/mol
LogP-2.41
Rot. Bonds15

About 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid

3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid (PubChem CID 163141166) has the molecular formula C34H51N5O14 and a molecular weight of 753.80 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid
PubChem CID163141166
Molecular FormulaC34H51N5O14
Molecular Weight753.80 g/mol
Exact Mass753.34
IUPAC Name3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid
SMILESC=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCNC)OC=C(C(=O)OC2CCCCC2)[C@@]1(O)/C=C/C1=C(N/C(N)=N/C)C(C(=O)O)=CN(CCO)C1
InChIInChI=1S/C34H51N5O14/c1-4-22-30(53-31-27(50-18-36-2)34(47,48)26(42)24(16-41)52-31)49-17-23(29(45)51-20-8-6-5-7-9-20)33(22,46)11-10-19-14-39(12-13-40)15-21(28(43)44)25(19)38-32(35)37-3/h4,10-11,15,17,20,22,24,26-27,30-31,36,40-42,46-48H,1,5-9,12-14,16,18H2,2-3H3,(H,43,44)(H3,35,37,38)/b11-10+/t22-,24+,26+,27-,30-,31-,33+/m0/s1
InChIKeyJVFAYHBFUXAHIN-OCSLKHOLSA-N
XLogP-2.41
TPSA287.58 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 5-2.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid with MolForge

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Related Compounds

3-[2-[3-ethenyl-2-[3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-methoxycarbonyl-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
CID 163180506
3-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid
CID 163152986
3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
CID 163164239
5-[(E)-2-[(2S,3R,4R)-3-ethenyl-4-hydroxy-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163125416
3-[2-[5-cyclopentyloxycarbonyl-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-5-carboxylic acid
CID 163126596
3-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid
CID 163155796
5-[(Z)-2-[(2S,3R,4S)-5-cyclohexyloxycarbonyl-3-ethenyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid
CID 163163097
5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163174115
3-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
CID 163120392
3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
CID 163120394
5-[2-[5-cyclohexyloxycarbonyl-3-ethenyl-2-[3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163134798
5-[(E)-2-[(2S,3R,4S)-3-ethenyl-2-[(2S,3S,5R,6R)-3-ethoxy-4,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[[N'-(3-hydroxypropyl)carbamimidoyl]amino]-2H-pyridine-3-carboxylic acid
CID 163172722

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid?
The IUPAC name of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid (CID 163141166) is 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OCNC)OC=C(C(=O)OC2CCCCC2)[C@@]1(O)/C=C/C1=C(N/C(N)=N/C)C(C(=O)O)=CN(CCO)C1.
What is the InChIKey of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid?
The InChIKey is JVFAYHBFUXAHIN-OCSLKHOLSA-N. The full InChI is InChI=1S/C34H51N5O14/c1-4-22-30(53-31-27(50-18-36-2)34(47,48)26(42)24(16-41)52-31)49-17-23(29(45)51-20-8-6-5-7-9-20)33(22,46)11-10-19-14-39(12-13-40)15-21(28(43)44)25(19)38-32(35)37-3/h4,10-11,15,17,20,22,24,26-27,30-31,36,40-42,46-48H,1,5-9,12-14,16,18H2,2-3H3,(H,43,44)(H3,35,37,38)/b11-10+/t22-,24+,26+,27-,30-,31-,33+/m0/s1.
What are the key properties of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid?
3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid has a molecular weight of 753.80 g/mol, XLogP of -2.41, 15 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-4-[(N'-methylcarbamimidoyl)amino]-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 163141166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).