(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate

C17H27NO14S-2 — CID 90992439

IUPAC(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
SMILESCO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2CC(C(=O)[O-])[C@@H](OC)[C@H](O)C2O)C1NC(C)=O
InChIInChI=1S/C17H29NO14S/c1-6(19)18-10-15(12(21)9(32-17(10)29-3)5-30-33(25,26)27)31-8-4-7(16(23)24)14(28-2)13(22)11(8)20/h7-15,17,20-22H,4-5H2,1-3H3,(H,18,19)(H,23,24)(H,25,26,27)/p-2/t7?,8-,9?,10?,11?,12+,13-,14-,15-,17-/m1/s1
InChIKeyXAQFPZGWGWOAQE-ZGUOIMDZSA-L
MW501.46 g/mol
LogP-5.04
Rot. Bonds9

About (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate

(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate (PubChem CID 90992439) has the molecular formula C17H27NO14S-2 and a molecular weight of 501.46 g/mol. Its IUPAC name is (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
PubChem CID90992439
Molecular FormulaC17H27NO14S-2
Molecular Weight501.46 g/mol
Exact Mass501.12
IUPAC Name(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
SMILESCO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2CC(C(=O)[O-])[C@@H](OC)[C@H](O)C2O)C1NC(C)=O
InChIInChI=1S/C17H29NO14S/c1-6(19)18-10-15(12(21)9(32-17(10)29-3)5-30-33(25,26)27)31-8-4-7(16(23)24)14(28-2)13(22)11(8)20/h7-15,17,20-22H,4-5H2,1-3H3,(H,18,19)(H,23,24)(H,25,26,27)/p-2/t7?,8-,9?,10?,11?,12+,13-,14-,15-,17-/m1/s1
InChIKeyXAQFPZGWGWOAQE-ZGUOIMDZSA-L
XLogP-5.04
TPSA233.27 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 5-5.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate with MolForge

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Related Compounds

disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
(2R,3R,5R)-5-[(3R,4R,6R)-5-acetamido-2-(hydroxymethyl)-6-methoxy-3-oxidoperoxysulfanyloxyoxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate
CID 90712553
disodium;[(3S,4R,6S)-5-acetamido-3-hydroxy-6-methoxy-4-[[(2S,4S,5R)-3,4,5-trihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-2-yl]oxy]oxan-2-yl]methyl sulfate;carbon dioxide
CID 176539038
N-[(2S,3R,4S,5S,6S)-5-hydroxy-2,4-dimethoxy-6-(methoxymethyl)oxan-3-yl]acetamide
CID 11891134
disodium;[(4S,5S)-3-acetamido-2,5-dihydroxy-6-(sulfonatooxymethyl)oxan-4-yl] sulfate
CID 172641760
sodium (3S,4R,6R)-6-[(3S,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methyloxane-2-carboxylate
CID 153490851
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
sodium (3S)-3-[(2S,4R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 59435948
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
(3S,4R,6S)-6-[[(2R,4S,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfooxymethyl)oxan-4-yl]methoxymethyl]-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 167583416
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 172638733
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 102152598

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?
The IUPAC name of (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate (CID 90992439) is (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?
The canonical SMILES for (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate is CO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2CC(C(=O)[O-])[C@@H](OC)[C@H](O)C2O)C1NC(C)=O.
What is the InChIKey of (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?
The InChIKey is XAQFPZGWGWOAQE-ZGUOIMDZSA-L. The full InChI is InChI=1S/C17H29NO14S/c1-6(19)18-10-15(12(21)9(32-17(10)29-3)5-30-33(25,26)27)31-8-4-7(16(23)24)14(28-2)13(22)11(8)20/h7-15,17,20-22H,4-5H2,1-3H3,(H,18,19)(H,23,24)(H,25,26,27)/p-2/t7?,8-,9?,10?,11?,12+,13-,14-,15-,17-/m1/s1.
What are the key properties of (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate?
(2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate has a molecular weight of 501.46 g/mol, XLogP of -5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-[(2R,4R,5R)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-2-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 90992439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).