(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C29H51NO21 — CID 122635520

IUPAC(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@@H]1OC(CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)C(O)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H]1C
InChIInChI=1S/C29H51NO21/c1-8-21(22(13(7-33)47-25(8)44-3)49-26-19(40)18(39)15(36)9(2)45-26)48-27-20(41)24(17(38)12(6-32)46-27)51-29(28(42)43)4-10(34)14(30)23(50-29)16(37)11(35)5-31/h8-27,31-41H,4-7,30H2,1-3H3,(H,42,43)/t8-,9-,10+,11+,12?,13?,14+,15+,16+,17-,18?,19?,20?,21?,22+,23?,24?,25+,26-,27-,29-/m0/s1
InChIKeyBYRYFWPZAZKQCW-SMUHEYHHSA-N
MW749.71 g/mol
LogP-7.62
Rot. Bonds13

About (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 122635520) has the molecular formula C29H51NO21 and a molecular weight of 749.71 g/mol. Its IUPAC name is (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID122635520
Molecular FormulaC29H51NO21
Molecular Weight749.71 g/mol
Exact Mass749.30
IUPAC Name(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCO[C@@H]1OC(CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)C(O)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H]1C
InChIInChI=1S/C29H51NO21/c1-8-21(22(13(7-33)47-25(8)44-3)49-26-19(40)18(39)15(36)9(2)45-26)48-27-20(41)24(17(38)12(6-32)46-27)51-29(28(42)43)4-10(34)14(30)23(50-29)16(37)11(35)5-31/h8-27,31-41H,4-7,30H2,1-3H3,(H,42,43)/t8-,9-,10+,11+,12?,13?,14+,15+,16+,17-,18?,19?,20?,21?,22+,23?,24?,25+,26-,27-,29-/m0/s1
InChIKeyBYRYFWPZAZKQCW-SMUHEYHHSA-N
XLogP-7.62
TPSA359.69 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 5-7.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Analyze (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-amino-6-[(1S)-2-[5-amino-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
CID 122632908
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-amino-6-hydroxy-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91858665
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-amino-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91853462
(2S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 100924211
(2S,4R,5R)-5-amino-2-[(2S,3S,5S)-2-[(3S,5S,6S)-6-[(2R,5S,6R)-2-[(2S,3R,5R)-3,5-dihydroxy-2-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-6-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 118477045
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5,6-dihydroxy-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 162912786
(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44611404
(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 122677159
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91848021
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91854533
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-5-bromo-6-hydroxy-2-(hydroxymethyl)-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-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10463241
(2R,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-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-4-hydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 91849164

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 122635520) is (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@@H]1OC(CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)C(O)C2O)C(O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C([C@H](O)[C@H](O)CO)O3)C2O)[C@@H]1C.
What is the InChIKey of (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is BYRYFWPZAZKQCW-SMUHEYHHSA-N. The full InChI is InChI=1S/C29H51NO21/c1-8-21(22(13(7-33)47-25(8)44-3)49-26-19(40)18(39)15(36)9(2)45-26)48-27-20(41)24(17(38)12(6-32)46-27)51-29(28(42)43)4-10(34)14(30)23(50-29)16(37)11(35)5-31/h8-27,31-41H,4-7,30H2,1-3H3,(H,42,43)/t8-,9-,10+,11+,12?,13?,14+,15+,16+,17-,18?,19?,20?,21?,22+,23?,24?,25+,26-,27-,29-/m0/s1.
What are the key properties of (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 749.71 g/mol, XLogP of -7.62, 13 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-amino-2-[(3S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,5S,6R)-2-(hydroxymethyl)-6-methoxy-5-methyl-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 122635520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).