(3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide

C20H39NO9 — CID 164745271

About (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide

(3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide (PubChem CID 164745271) has the molecular formula C20H39NO9 and a molecular weight of 437.53 g/mol. Its IUPAC name is (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide
• PubChem CID: 164745271
• Molecular Formula: C20H39NO9
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.26
• IUPAC Name: (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide
• SMILES: CCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)C[C@H](C)CC
• InChI: InChI=1S/C20H39NO9/c1-4-6-12(23)8-16(25)21-13(14(24)7-11(3)5-2)10-29-20-19(28)18(27)17(26)15(9-22)30-20/h11-15,17-20,22-24,26-28H,4-10H2,1-3H3,(H,21,25)/t11-,12-,13+,14-,15?,17+,18+,19?,20+/m1/s1
• InChIKey: DINTZEJLZWJVFS-NZDUSSGJSA-N
• XLogP: -1.36
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide?

The IUPAC name of (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide (CID 164745271) is (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide.

What is the SMILES notation for (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide?

The canonical SMILES for (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide is CCC[C@@H](O)CC(=O)N[C@@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)[C@H](O)C[C@H](C)CC.

What is the InChIKey of (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide?

The InChIKey is DINTZEJLZWJVFS-NZDUSSGJSA-N. The full InChI is InChI=1S/C20H39NO9/c1-4-6-12(23)8-16(25)21-13(14(24)7-11(3)5-2)10-29-20-19(28)18(27)17(26)15(9-22)30-20/h11-15,17-20,22-24,26-28H,4-10H2,1-3H3,(H,21,25)/t11-,12-,13+,14-,15?,17+,18+,19?,20+/m1/s1.

What are the key properties of (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide?

(3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide has a molecular weight of 437.53 g/mol, XLogP of -1.36, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-N-[(2S,3R,5R)-3-hydroxy-5-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]hexanamide is sourced from PubChem (CID 164745271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).