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

C29H51NO21 — CID 90346447

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

(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 90346447) has the molecular formula C29H51NO21 and a molecular weight of 749.71 g/mol. Its IUPAC name is (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 90346447
• Molecular Formula: C29H51NO21
• Molecular Weight: 749.71 g/mol
• Exact Mass: 749.30
• IUPAC Name: (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC1C(O)C(O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C(C(O)C(O)CO)O3)[C@H](O)C(O)[C@@H]2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1C
• InChI: InChI=1S/C29H51NO21/c1-8-16(36)24(13(6-33)47-26(8)49-23-9(2)46-12(5-32)18(38)21(23)41)50-27-22(42)20(40)19(39)14(48-27)7-45-29(28(43)44)3-10(34)15(30)25(51-29)17(37)11(35)4-31/h8-27,31-42H,3-7,30H2,1-2H3,(H,43,44)/t8?,9-,10-,11?,12?,13+,14?,15-,16?,17?,18-,19+,20?,21?,22+,23+,24?,25?,26+,27+,29-/m1/s1
• InChIKey: GKRORNHKZJYFMY-HSKVBWOQSA-N
• XLogP: -8.23
• TPSA: 370.69 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.71
LogP ≤ 5	-8.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 90346447) is (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1C(O)C(O[C@@H]2OC(CO[C@]3(C(=O)O)C[C@@H](O)[C@@H](N)C(C(O)C(O)CO)O3)[C@H](O)C(O)[C@@H]2O)[C@H](CO)O[C@H]1O[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1C.

What is the InChIKey of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is GKRORNHKZJYFMY-HSKVBWOQSA-N. The full InChI is InChI=1S/C29H51NO21/c1-8-16(36)24(13(6-33)47-26(8)49-23-9(2)46-12(5-32)18(38)21(23)41)50-27-22(42)20(40)19(39)14(48-27)7-45-29(28(43)44)3-10(34)15(30)25(51-29)17(37)11(35)4-31/h8-27,31-42H,3-7,30H2,1-2H3,(H,43,44)/t8?,9-,10-,11?,12?,13+,14?,15-,16?,17?,18-,19+,20?,21?,22+,23+,24?,25?,26+,27+,29-/m1/s1.

What are the key properties of (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 749.71 g/mol, XLogP of -8.23, 13 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-amino-2-[[(3R,5S,6S)-6-[(2S,6S)-6-[(2R,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 90346447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).