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

C36H47F3N2O17 — CID 169230163

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H47F3N2O17/c1-18(42)41-27-30(53-21(4)45)28(26(17-51-19(2)43)56-33(27)50-14-10-13-40-35(48)36(37,38)39)58-34-32(55-23(6)47)31(54-22(5)46)29(52-20(3)44)25(57-34)16-49-15-24-11-8-7-9-12-24/h7-9,11-12,25-34H,10,13-17H2,1-6H3,(H,40,48)(H,41,42)/t25-,26-,27-,28-,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyJVRJSDUYONLVCT-IUTRMQRZSA-N
MW836.76 g/mol
LogP0.92
Rot. Bonds18

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

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate (PubChem CID 169230163) has the molecular formula C36H47F3N2O17 and a molecular weight of 836.76 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate
PubChem CID169230163
Molecular FormulaC36H47F3N2O17
Molecular Weight836.76 g/mol
Exact Mass836.28
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H47F3N2O17/c1-18(42)41-27-30(53-21(4)45)28(26(17-51-19(2)43)56-33(27)50-14-10-13-40-35(48)36(37,38)39)58-34-32(55-23(6)47)31(54-22(5)46)29(52-20(3)44)25(57-34)16-49-15-24-11-8-7-9-12-24/h7-9,11-12,25-34H,10,13-17H2,1-6H3,(H,40,48)(H,41,42)/t25-,26-,27-,28-,29+,30-,31+,32-,33-,34+/m1/s1
InChIKeyJVRJSDUYONLVCT-IUTRMQRZSA-N
XLogP0.92
TPSA235.85 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.76
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate (CID 169230163) is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCCNC(=O)C(F)(F)F)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate?
The InChIKey is JVRJSDUYONLVCT-IUTRMQRZSA-N. The full InChI is InChI=1S/C36H47F3N2O17/c1-18(42)41-27-30(53-21(4)45)28(26(17-51-19(2)43)56-33(27)50-14-10-13-40-35(48)36(37,38)39)58-34-32(55-23(6)47)31(54-22(5)46)29(52-20(3)44)25(57-34)16-49-15-24-11-8-7-9-12-24/h7-9,11-12,25-34H,10,13-17H2,1-6H3,(H,40,48)(H,41,42)/t25-,26-,27-,28-,29+,30-,31+,32-,33-,34+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate has a molecular weight of 836.76 g/mol, XLogP of 0.92, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 169230163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).