[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate

C32H43F3N2O15 — CID 169230166

About [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate (PubChem CID 169230166) has the molecular formula C32H43F3N2O15 and a molecular weight of 752.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
• PubChem CID: 169230166
• Molecular Formula: C32H43F3N2O15
• Molecular Weight: 752.69 g/mol
• Exact Mass: 752.26
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H43F3N2O15/c1-16(38)37-23-27(48-18(3)40)26(52-30-28(49-19(4)41)25(43)24(42)21(50-30)15-47-17(2)39)22(14-45-13-20-9-6-5-7-10-20)51-29(23)46-12-8-11-36-31(44)32(33,34)35/h5-7,9-10,21-30,42-43H,8,11-15H2,1-4H3,(H,36,44)(H,37,38)/t21-,22-,23-,24+,25+,26-,27-,28-,29-,30+/m1/s1
• InChIKey: YCJQCGXNBUAPMI-QPWDCXNRSA-N
• XLogP: -0.22
• TPSA: 223.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.69
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate (CID 169230166) is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

The InChIKey is YCJQCGXNBUAPMI-QPWDCXNRSA-N. The full InChI is InChI=1S/C32H43F3N2O15/c1-16(38)37-23-27(48-18(3)40)26(52-30-28(49-19(4)41)25(43)24(42)21(50-30)15-47-17(2)39)22(14-45-13-20-9-6-5-7-10-20)51-29(23)46-12-8-11-36-31(44)32(33,34)35/h5-7,9-10,21-30,42-43H,8,11-15H2,1-4H3,(H,36,44)(H,37,38)/t21-,22-,23-,24+,25+,26-,27-,28-,29-,30+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate has a molecular weight of 752.69 g/mol, XLogP of -0.22, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 169230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).