(4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane

C23H28F3NO12 — CID 73348875

About (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane

(4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane (PubChem CID 73348875) has the molecular formula C23H28F3NO12 and a molecular weight of 567.47 g/mol. Its IUPAC name is (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane
• PubChem CID: 73348875
• Molecular Formula: C23H28F3NO12
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.16
• IUPAC Name: (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane
• SMILES: CC(F)(F)F.Cc1cc(=O)oc2cc(OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)ccc12
• InChI: InChI=1S/C21H25NO12.C2H3F3/c1-9-4-16(28)32-14-5-10(2-3-11(9)14)33-21(20(30)31)6-12(25)17(22-15(27)8-24)19(34-21)18(29)13(26)7-23;1-2(3,4)5/h2-5,12-13,17-19,23-26,29H,6-8H2,1H3,(H,22,27)(H,30,31);1H3/t12-,13+,17+,18+,19+,21?;/m0./s1
• InChIKey: DHDMMHPRFYPJFU-JGMGASCZSA-N
• XLogP: -0.83
• TPSA: 216.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane?

The IUPAC name of (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane (CID 73348875) is (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane.

What is the SMILES notation for (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane?

The canonical SMILES for (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane is CC(F)(F)F.Cc1cc(=O)oc2cc(OC3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CO)O3)ccc12.

What is the InChIKey of (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane?

The InChIKey is DHDMMHPRFYPJFU-JGMGASCZSA-N. The full InChI is InChI=1S/C21H25NO12.C2H3F3/c1-9-4-16(28)32-14-5-10(2-3-11(9)14)33-21(20(30)31)6-12(25)17(22-15(27)8-24)19(34-21)18(29)13(26)7-23;1-2(3,4)5/h2-5,12-13,17-19,23-26,29H,6-8H2,1H3,(H,22,27)(H,30,31);1H3/t12-,13+,17+,18+,19+,21?;/m0./s1.

What are the key properties of (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane?

(4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane has a molecular weight of 567.47 g/mol, XLogP of -0.83, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;1,1,1-trifluoroethane is sourced from PubChem (CID 73348875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).