(2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H52O18 — CID 129200217

About (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 129200217) has the molecular formula C28H52O18 and a molecular weight of 676.71 g/mol. Its IUPAC name is (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 129200217
• Molecular Formula: C28H52O18
• Molecular Weight: 676.71 g/mol
• Exact Mass: 676.32
• IUPAC Name: (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C[C@H](O)C(CO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)O[C@@H](O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](C)C2O)[C@@H](C)C1O)[C@H](O)CO
• InChI: InChI=1S/C28H52O18/c1-10-13(4)41-16(7-31)24(19(10)35)45-26-11(2)20(36)25(17(8-32)43-26)46-27(14(34)5-29)44-18(12(3)33)9-40-28-23(39)22(38)21(37)15(6-30)42-28/h10-39H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15?,16?,17?,18?,19?,20?,21-,22?,23-,24-,25-,26+,27+,28+/m1/s1
• InChIKey: XSQCFWWLHZSPAY-JIFUSWHFSA-N
• XLogP: -5.49
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	-5.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

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 (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 129200217) is (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@H](O)C(CO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)O[C@@H](O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](C)C2O)[C@@H](C)C1O)[C@H](O)CO.

What is the InChIKey of (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XSQCFWWLHZSPAY-JIFUSWHFSA-N. The full InChI is InChI=1S/C28H52O18/c1-10-13(4)41-16(7-31)24(19(10)35)45-26-11(2)20(36)25(17(8-32)43-26)46-27(14(34)5-29)44-18(12(3)33)9-40-28-23(39)22(38)21(37)15(6-30)42-28/h10-39H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15?,16?,17?,18?,19?,20?,21-,22?,23-,24-,25-,26+,27+,28+/m1/s1.

What are the key properties of (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 676.71 g/mol, XLogP of -5.49, 15 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(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]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 129200217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).