(2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C25H45NO17 — CID 174346344

About (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 174346344) has the molecular formula C25H45NO17 and a molecular weight of 631.62 g/mol. Its IUPAC name is (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 174346344
• Molecular Formula: C25H45NO17
• Molecular Weight: 631.62 g/mol
• Exact Mass: 631.27
• IUPAC Name: (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(C[C@H](O)CO)O[C@@](OC[C@H](O)C(OC2C(CO)OC(C)C(O)C2O)OC(CO)[C@@H](C)O)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C25H45NO17/c1-10(30)17(7-28)41-23(42-22-18(8-29)40-11(2)20(35)21(22)36)15(34)9-39-25(24(37)38)5-14(33)19(26-12(3)31)16(43-25)4-13(32)6-27/h10-11,13-23,27-30,32-36H,4-9H2,1-3H3,(H,26,31)(H,37,38)/t10-,11?,13+,14-,15+,16?,17?,18?,19?,20?,21?,22?,23?,25-/m1/s1
• InChIKey: GAFYAXBFSFPVHS-XFYIRBIOSA-N
• XLogP: -5.49
• TPSA: 294.62 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.62
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 174346344) is (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)NC1C(C[C@H](O)CO)O[C@@](OC[C@H](O)C(OC2C(CO)OC(C)C(O)C2O)OC(CO)[C@@H](C)O)(C(=O)O)C[C@H]1O.

What is the InChIKey of (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is GAFYAXBFSFPVHS-XFYIRBIOSA-N. The full InChI is InChI=1S/C25H45NO17/c1-10(30)17(7-28)41-23(42-22-18(8-29)40-11(2)20(35)21(22)36)15(34)9-39-25(24(37)38)5-14(33)19(26-12(3)31)16(43-25)4-13(32)6-27/h10-11,13-23,27-30,32-36H,4-9H2,1-3H3,(H,26,31)(H,37,38)/t10-,11?,13+,14-,15+,16?,17?,18?,19?,20?,21?,22?,23?,25-/m1/s1.

What are the key properties of (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 631.62 g/mol, XLogP of -5.49, 16 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174346344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).