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

C24H35NO13 — CID 11713661

IUPAC(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@H]2O)[C@H]1NC(C)=O
InChIInChI=1S/C24H35NO13/c1-11(28)25-16-20(17(29)14(9-26)36-23(16)34-2)38-24-19(31)21(18(30)15(10-27)37-24)35-13(22(32)33)8-12-6-4-3-5-7-12/h3-7,13-21,23-24,26-27,29-31H,8-10H2,1-2H3,(H,25,28)(H,32,33)/t13-,14+,15+,16+,17-,18-,19+,20+,21-,23+,24-/m0/s1
InChIKeyRHRPFNXIKBYVNM-LGRRBXGZSA-N
MW545.54 g/mol
LogP-2.88
Rot. Bonds11

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

(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 11713661) has the molecular formula C24H35NO13 and a molecular weight of 545.54 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
PubChem CID11713661
Molecular FormulaC24H35NO13
Molecular Weight545.54 g/mol
Exact Mass545.21
IUPAC Name(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@H]2O)[C@H]1NC(C)=O
InChIInChI=1S/C24H35NO13/c1-11(28)25-16-20(17(29)14(9-26)36-23(16)34-2)38-24-19(31)21(18(30)15(10-27)37-24)35-13(22(32)33)8-12-6-4-3-5-7-12/h3-7,13-21,23-24,26-27,29-31H,8-10H2,1-2H3,(H,25,28)(H,32,33)/t13-,14+,15+,16+,17-,18-,19+,20+,21-,23+,24-/m0/s1
InChIKeyRHRPFNXIKBYVNM-LGRRBXGZSA-N
XLogP-2.88
TPSA213.70 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 5-2.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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

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Related Compounds

(2S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid
CID 10440581
(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid
CID 90664131
N-[5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 3660162
N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11146642
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 46226516
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]acetamide
CID 101185167
(2S)-3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102577490
N-[(2R,4R,5S)-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70842014
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162
(3S)-6-[(3R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 163831535
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11200838
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid (CID 11713661) is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](Cc3ccccc3)C(=O)O)[C@H]2O)[C@H]1NC(C)=O.
What is the InChIKey of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
The InChIKey is RHRPFNXIKBYVNM-LGRRBXGZSA-N. The full InChI is InChI=1S/C24H35NO13/c1-11(28)25-16-20(17(29)14(9-26)36-23(16)34-2)38-24-19(31)21(18(30)15(10-27)37-24)35-13(22(32)33)8-12-6-4-3-5-7-12/h3-7,13-21,23-24,26-27,29-31H,8-10H2,1-2H3,(H,25,28)(H,32,33)/t13-,14+,15+,16+,17-,18-,19+,20+,21-,23+,24-/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid?
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 545.54 g/mol, XLogP of -2.88, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 11713661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).