(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H48O18 — CID 91421721

About (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 91421721) has the molecular formula C26H48O18 and a molecular weight of 648.65 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 91421721
• Molecular Formula: C26H48O18
• Molecular Weight: 648.65 g/mol
• Exact Mass: 648.28
• IUPAC Name: (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCC(CO)OCC(CC)O[C@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C26H48O18/c1-3-10(5-27)38-9-11(4-2)39-24-20(36)17(33)22(13(7-29)41-24)44-26-21(37)18(34)23(14(8-30)42-26)43-25-19(35)16(32)15(31)12(6-28)40-25/h10-37H,3-9H2,1-2H3/t10?,11?,12?,13?,14?,15-,16+,17-,18?,19?,20?,21?,22-,23-,24+,25+,26+/m1/s1
• InChIKey: PIVMLMNBEQVWKW-XPABBWCRSA-N
• XLogP: -5.98
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.65
LogP ≤ 5	-5.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 91421721) is (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(CO)OCC(CC)O[C@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)C2O)[C@H](O)C1O.

What is the InChIKey of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is PIVMLMNBEQVWKW-XPABBWCRSA-N. The full InChI is InChI=1S/C26H48O18/c1-3-10(5-27)38-9-11(4-2)39-24-20(36)17(33)22(13(7-29)41-24)44-26-21(37)18(34)23(14(8-30)42-26)43-25-19(35)16(32)15(31)12(6-28)40-25/h10-37H,3-9H2,1-2H3/t10?,11?,12?,13?,14?,15-,16+,17-,18?,19?,20?,21?,22-,23-,24+,25+,26+/m1/s1.

What are the key properties of (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 648.65 g/mol, XLogP of -5.98, 15 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-2-[(3S,4R,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-6-[1-(1-hydroxybutan-2-yloxy)butan-2-yloxy]-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 91421721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).