(2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C26H44F3NO9 — CID 177451123

About (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 177451123) has the molecular formula C26H44F3NO9 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

• Compound Name: (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• PubChem CID: 177451123
• Molecular Formula: C26H44F3NO9
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.30
• IUPAC Name: (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
• SMILES: C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCC(F)(F)F)[C@@H]2C[C@H](O)C(C)(C)[C@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
• InChI: InChI=1S/C26H44F3NO9/c1-14-11-25(36-8,39-16(3)15(14)2)21(32)22(33)30-23(37-13-26(27,28)29)18-10-19(31)24(4,5)20(38-18)9-17(35-7)12-34-6/h15-21,23,31-32H,1,9-13H2,2-8H3,(H,30,33)/t15-,16-,17+,18+,19+,20+,21-,23+,25-/m1/s1
• InChIKey: XLQYLTFPZHNPBQ-IJSAWIPCSA-N
• XLogP: 2.31
• TPSA: 124.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The IUPAC name of (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 177451123) is (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

What is the SMILES notation for (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The canonical SMILES for (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OCC(F)(F)F)[C@@H]2C[C@H](O)C(C)(C)[C@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C.

What is the InChIKey of (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

The InChIKey is XLQYLTFPZHNPBQ-IJSAWIPCSA-N. The full InChI is InChI=1S/C26H44F3NO9/c1-14-11-25(36-8,39-16(3)15(14)2)21(32)22(33)30-23(37-13-26(27,28)29)18-10-19(31)24(4,5)20(38-18)9-17(35-7)12-34-6/h15-21,23,31-32H,1,9-13H2,2-8H3,(H,30,33)/t15-,16-,17+,18+,19+,20+,21-,23+,25-/m1/s1.

What are the key properties of (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?

(2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 571.63 g/mol, XLogP of 2.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 177451123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).