(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C32H55NO21 — CID 167587237

About (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 167587237) has the molecular formula C32H55NO21 and a molecular weight of 789.78 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 167587237
• Molecular Formula: C32H55NO21
• Molecular Weight: 789.78 g/mol
• Exact Mass: 789.33
• IUPAC Name: (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C=C[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H55NO21/c1-6-14(37)13(33-30(47)54-31(3,4)5)11-48-27-22(43)21(42)25(18(10-36)50-27)51-28-23(44)26(20(41)17(9-35)49-28)53-32(29(45)46)7-15(38)12(2)24(52-32)19(40)16(39)8-34/h6,12-28,34-44H,1,7-11H2,2-5H3,(H,33,47)(H,45,46)/t12-,13+,14-,15-,16-,17?,18?,19-,20+,21-,22?,23?,24?,25-,26?,27-,28+,32+/m1/s1
• InChIKey: RPFCAGDCESCUTA-RCKOWWJFSA-N
• XLogP: -5.63
• TPSA: 353.54 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.78
LogP ≤ 5	-5.63
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 167587237) is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=C[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@]3(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O3)C2O)[C@H](O)C1O)NC(=O)OC(C)(C)C.

What is the InChIKey of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is RPFCAGDCESCUTA-RCKOWWJFSA-N. The full InChI is InChI=1S/C32H55NO21/c1-6-14(37)13(33-30(47)54-31(3,4)5)11-48-27-22(43)21(42)25(18(10-36)50-27)51-28-23(44)26(20(41)17(9-35)49-28)53-32(29(45)46)7-15(38)12(2)24(52-32)19(40)16(39)8-34/h6,12-28,34-44H,1,7-11H2,2-5H3,(H,33,47)(H,45,46)/t12-,13+,14-,15-,16-,17?,18?,19-,20+,21-,22?,23?,24?,25-,26?,27-,28+,32+/m1/s1.

What are the key properties of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 789.78 g/mol, XLogP of -5.63, 16 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 167587237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).