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

C39H49F3N2O15 — CID 156546775

IUPAC[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](OC2(O)[C@@H](OC(C)=O)CO[C@H](COCc3ccccc3)[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H49F3N2O15/c1-23(45)44-32-34(56-25(3)47)33(29(20-51-18-27-12-7-5-8-13-27)58-36(32)53-17-11-16-43-37(49)39(40,41)42)59-38(50)31(55-24(2)46)22-54-30(35(38)57-26(4)48)21-52-19-28-14-9-6-10-15-28/h5-10,12-15,29-36,50H,11,16-22H2,1-4H3,(H,43,49)(H,44,45)/t29-,30+,31-,32-,33-,34-,35-,36-,38?/m0/s1
InChIKeyNVIHSTJXBSFNFN-TUUWDVSZSA-N
MW842.81 g/mol
LogP2.00
Rot. Bonds19

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

[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 156546775) has the molecular formula C39H49F3N2O15 and a molecular weight of 842.81 g/mol. Its IUPAC name is [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID156546775
Molecular FormulaC39H49F3N2O15
Molecular Weight842.81 g/mol
Exact Mass842.31
IUPAC Name[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](OC2(O)[C@@H](OC(C)=O)CO[C@H](COCc3ccccc3)[C@@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C39H49F3N2O15/c1-23(45)44-32-34(56-25(3)47)33(29(20-51-18-27-12-7-5-8-13-27)58-36(32)53-17-11-16-43-37(49)39(40,41)42)59-38(50)31(55-24(2)46)22-54-30(35(38)57-26(4)48)21-52-19-28-14-9-6-10-15-28/h5-10,12-15,29-36,50H,11,16-22H2,1-4H3,(H,43,49)(H,44,45)/t29-,30+,31-,32-,33-,34-,35-,36-,38?/m0/s1
InChIKeyNVIHSTJXBSFNFN-TUUWDVSZSA-N
XLogP2.00
TPSA212.71 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.81
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 156546775) is [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)N[C@@H]1[C@@H](OCCCNC(=O)C(F)(F)F)O[C@@H](COCc2ccccc2)[C@H](OC2(O)[C@@H](OC(C)=O)CO[C@H](COCc3ccccc3)[C@@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is NVIHSTJXBSFNFN-TUUWDVSZSA-N. The full InChI is InChI=1S/C39H49F3N2O15/c1-23(45)44-32-34(56-25(3)47)33(29(20-51-18-27-12-7-5-8-13-27)58-36(32)53-17-11-16-43-37(49)39(40,41)42)59-38(50)31(55-24(2)46)22-54-30(35(38)57-26(4)48)21-52-19-28-14-9-6-10-15-28/h5-10,12-15,29-36,50H,11,16-22H2,1-4H3,(H,43,49)(H,44,45)/t29-,30+,31-,32-,33-,34-,35-,36-,38?/m0/s1.
What are the key properties of [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 842.81 g/mol, XLogP of 2.00, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-4-[(2S,3R,4S,5S,6S)-5-acetamido-4-acetyloxy-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-5-acetyloxy-4-hydroxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 156546775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).