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

C36H53N2O14+ — CID 163164239

IUPAC3-[(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
SMILESCNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(/C=C/C3=CC(C(=O)O)=C[NH+](CCO)C3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O
InChIInChI=1S/C36H52N2O14/c1-37-21-49-30-34(51-28(19-40)29(41)36(30,46)47)52-33-26(16-22-7-5-6-8-22)35(45,27(20-48-33)32(44)50-25-9-3-2-4-10-25)12-11-23-15-24(31(42)43)18-38(17-23)13-14-39/h11-12,15-16,18,20,25-26,28-30,33-34,37,39-41,45-47H,2-10,13-14,17,19,21H2,1H3,(H,42,43)/p+1/b12-11+/t26-,28+,29+,30-,33-,34-,35+/m0/s1
InChIKeySCQALKSBKFPQFY-QGIWFFBDSA-O
MW737.82 g/mol
LogP-1.37
Rot. Bonds14

About 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

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 (PubChem CID 163164239) has the molecular formula C36H53N2O14+ and a molecular weight of 737.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID163164239
Molecular FormulaC36H53N2O14+
Molecular Weight737.82 g/mol
Exact Mass737.35
IUPAC Name3-[(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
SMILESCNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(/C=C/C3=CC(C(=O)O)=C[NH+](CCO)C3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O
InChIInChI=1S/C36H52N2O14/c1-37-21-49-30-34(51-28(19-40)29(41)36(30,46)47)52-33-26(16-22-7-5-6-8-22)35(45,27(20-48-33)32(44)50-25-9-3-2-4-10-25)12-11-23-15-24(31(42)43)18-38(17-23)13-14-39/h11-12,15-16,18,20,25-26,28-30,33-34,37,39-41,45-47H,2-10,13-14,17,19,21H2,1H3,(H,42,43)/p+1/b12-11+/t26-,28+,29+,30-,33-,34-,35+/m0/s1
InChIKeySCQALKSBKFPQFY-QGIWFFBDSA-O
XLogP-1.37
TPSA238.37 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.82
LogP ≤ 5-1.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-[2-[(2R,3R,4R)-5-cyclohexyloxycarbonyl-3-(cyclopentylidenemethyl)-4-hydroxy-2-[(2S,3R,5R,6R)-4,4,5-trihydroxy-6-(hydroxymethyl)-3-[(methylazaniumyl)methoxy]oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)piperidin-1-ium-3-carboxylate
CID 163161920
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
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
5-[2-[3-(cyclohexylidenemethyl)-5-spiro[4.4]nonan-3-yloxycarbonyl-2-[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]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163152448
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-[(E)-2-[(2S,3R,4S)-3-(cyclohexylidenemethyl)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylaminomethoxy)oxan-2-yl]oxy-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-2H-pyridine-5-carboxylic acid
CID 163160195
3-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-propan-2-yloxyoxan-2-yl]oxy-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
CID 163181597
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-[2-[3-(cyclohexylidenemethyl)-5-(3,4-dihydroxybutoxycarbonyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163162830
5-[(Z)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-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]-1,2-dihydropyridin-1-ium-3-carboxylic acid
CID 163159767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNCO[C@H]1[C@H](O[C@@H]2OC=C(C(=O)OC3CCCCC3)[C@@](O)(/C=C/C3=CC(C(=O)O)=C[NH+](CCO)C3)[C@H]2C=C2CCCC2)O[C@H](CO)[C@@H](O)C1(O)O.
What is the InChIKey of 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?
The InChIKey is SCQALKSBKFPQFY-QGIWFFBDSA-O. The full InChI is InChI=1S/C36H52N2O14/c1-37-21-49-30-34(51-28(19-40)29(41)36(30,46)47)52-33-26(16-22-7-5-6-8-22)35(45,27(20-48-33)32(44)50-25-9-3-2-4-10-25)12-11-23-15-24(31(42)43)18-38(17-23)13-14-39/h11-12,15-16,18,20,25-26,28-30,33-34,37,39-41,45-47H,2-10,13-14,17,19,21H2,1H3,(H,42,43)/p+1/b12-11+/t26-,28+,29+,30-,33-,34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 737.82 g/mol, XLogP of -1.37, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163164239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).