(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C16H27NO12 — CID 57394586

IUPAC(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]2O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO12/c1-5(19)17-7-11(8(20)6(4-18)27-15(7)26-3)28-16-10(22)9(21)12(25-2)13(29-16)14(23)24/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t6-,7-,8+,9-,10-,11-,12+,13-,15-,16-/m1/s1
InChIKeyOEANUJAFZLQYOD-CXAZCLJRSA-N
MW425.39 g/mol
LogP-3.85
Rot. Bonds7

About (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 57394586) has the molecular formula C16H27NO12 and a molecular weight of 425.39 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID57394586
Molecular FormulaC16H27NO12
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]2O)[C@H]1NC(C)=O
InChIInChI=1S/C16H27NO12/c1-5(19)17-7-11(8(20)6(4-18)27-15(7)26-3)28-16-10(22)9(21)12(25-2)13(29-16)14(23)24/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t6-,7-,8+,9-,10-,11-,12+,13-,15-,16-/m1/s1
InChIKeyOEANUJAFZLQYOD-CXAZCLJRSA-N
XLogP-3.85
TPSA193.47 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500425.39
LogP ≤ 5-3.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 57394586) is (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.
What is the InChIKey of (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is OEANUJAFZLQYOD-CXAZCLJRSA-N. The full InChI is InChI=1S/C16H27NO12/c1-5(19)17-7-11(8(20)6(4-18)27-15(7)26-3)28-16-10(22)9(21)12(25-2)13(29-16)14(23)24/h6-13,15-16,18,20-22H,4H2,1-3H3,(H,17,19)(H,23,24)/t6-,7-,8+,9-,10-,11-,12+,13-,15-,16-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
(2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 425.39 g/mol, XLogP of -3.85, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 57394586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).