(2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide

C22H39F2NO8 — CID 143918712

About (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide

(2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide (PubChem CID 143918712) has the molecular formula C22H39F2NO8 and a molecular weight of 483.55 g/mol. Its IUPAC name is (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
• PubChem CID: 143918712
• Molecular Formula: C22H39F2NO8
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.26
• IUPAC Name: (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide
• SMILES: C=C1CC([C@H](O)C(=O)N[C@H](CCC(F)(F)C(C)(C)[C@H](O)CC(O)CO)OCO)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C22H39F2NO8/c1-12-8-16(33-14(3)13(12)2)19(30)20(31)25-18(32-11-27)6-7-22(23,24)21(4,5)17(29)9-15(28)10-26/h13-19,26-30H,1,6-11H2,2-5H3,(H,25,31)/t13-,14-,15?,16?,17-,18+,19+/m1/s1
• InChIKey: UCKLNJBEGWQYCJ-QHYZHIIVSA-N
• XLogP: 0.67
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide?

The IUPAC name of (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide (CID 143918712) is (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide.

What is the SMILES notation for (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide?

The canonical SMILES for (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide is C=C1CC([C@H](O)C(=O)N[C@H](CCC(F)(F)C(C)(C)[C@H](O)CC(O)CO)OCO)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide?

The InChIKey is UCKLNJBEGWQYCJ-QHYZHIIVSA-N. The full InChI is InChI=1S/C22H39F2NO8/c1-12-8-16(33-14(3)13(12)2)19(30)20(31)25-18(32-11-27)6-7-22(23,24)21(4,5)17(29)9-15(28)10-26/h13-19,26-30H,1,6-11H2,2-5H3,(H,25,31)/t13-,14-,15?,16?,17-,18+,19+/m1/s1.

What are the key properties of (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide?

(2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide has a molecular weight of 483.55 g/mol, XLogP of 0.67, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,6R)-4,4-difluoro-6,8,9-trihydroxy-1-(hydroxymethoxy)-5,5-dimethylnonyl]-2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 143918712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).