(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H43NO20 — CID 171749734

About (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 171749734) has the molecular formula C26H43NO20 and a molecular weight of 689.62 g/mol. Its IUPAC name is (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 171749734
• Molecular Formula: C26H43NO20
• Molecular Weight: 689.62 g/mol
• Exact Mass: 689.24
• IUPAC Name: (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1=NC2[C@@H](O1)OC(CO)[C@@H](O[C@@H]1OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C1O)[C@@H]2O
• InChI: InChI=1S/C26H43NO20/c1-6-27-11-14(34)20(9(4-30)43-23(11)40-6)45-25-19(39)17(37)21(10(5-31)44-25)46-26-22(16(36)13(33)8(3-29)42-26)47-24-18(38)15(35)12(32)7(2-28)41-24/h7-26,28-39H,2-5H2,1H3/t7?,8?,9?,10?,11?,12-,13-,14-,15+,16+,17-,18?,19?,20-,21-,22?,23+,24-,25+,26-/m1/s1
• InChIKey: IICRMSKANRBFHZ-MMDATROMSA-N
• XLogP: -8.28
• TPSA: 328.96 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.62
LogP ≤ 5	-8.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 171749734) is (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=NC2[C@@H](O1)OC(CO)[C@@H](O[C@@H]1OC(CO)[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@H](O)C1O)[C@@H]2O.

What is the InChIKey of (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is IICRMSKANRBFHZ-MMDATROMSA-N. The full InChI is InChI=1S/C26H43NO20/c1-6-27-11-14(34)20(9(4-30)43-23(11)40-6)45-25-19(39)17(37)21(10(5-31)44-25)46-26-22(16(36)13(33)8(3-29)42-26)47-24-18(38)15(35)12(32)7(2-28)41-24/h7-26,28-39H,2-5H2,1H3/t7?,8?,9?,10?,11?,12-,13-,14-,15+,16+,17-,18?,19?,20-,21-,22?,23+,24-,25+,26-/m1/s1.

What are the key properties of (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 689.62 g/mol, XLogP of -8.28, 10 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-2-[(2R,4S,5S)-2-[(3S,4R,6S)-6-[[(3aR,6S,7R)-7-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 171749734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).