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

C28H46N2O18 — CID 101402382

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

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 101402382) has the molecular formula C28H46N2O18 and a molecular weight of 698.67 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 101402382
• Molecular Formula: C28H46N2O18
• Molecular Weight: 698.67 g/mol
• Exact Mass: 698.27
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O
• InChI: InChI=1S/C28H46N2O18/c1-5-6-43-25-17(30-12(4)34)22(20(39)15(9-32)45-25)46-26-21(40)24(18(37)10(2)44-26)48-28(27(41)42)7-13(35)16(29-11(3)33)23(47-28)19(38)14(36)8-31/h5,10,13-26,31-32,35-40H,1,6-9H2,2-4H3,(H,29,33)(H,30,34)(H,41,42)/t10-,13+,14-,15-,16-,17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,28+/m1/s1
• InChIKey: WUAQXABDOXSLKB-RDNQZPIZSA-N
• XLogP: -5.84
• TPSA: 312.72 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.67
LogP ≤ 5	-5.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 101402382) is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.

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

The InChIKey is WUAQXABDOXSLKB-RDNQZPIZSA-N. The full InChI is InChI=1S/C28H46N2O18/c1-5-6-43-25-17(30-12(4)34)22(20(39)15(9-32)45-25)46-26-21(40)24(18(37)10(2)44-26)48-28(27(41)42)7-13(35)16(29-11(3)33)23(47-28)19(38)14(36)8-31/h5,10,13-26,31-32,35-40H,1,6-9H2,2-4H3,(H,29,33)(H,30,34)(H,41,42)/t10-,13+,14-,15-,16-,17-,18+,19-,20+,21-,22-,23-,24+,25+,26-,28+/m1/s1.

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

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 698.67 g/mol, XLogP of -5.84, 14 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 101402382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).