[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C35H48F3NO18S — CID 134831805

IUPAC[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCCCO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OCCOS(=O)(=O)C(F)(F)F)C1NC(C)=O
InChIInChI=1S/C35H48F3NO18S/c1-7-13-49-33-27(39-19(2)40)30(48-14-15-51-58(45,46)35(36,37)38)28(25(55-33)17-47-16-24-11-9-8-10-12-24)57-34-32(54-23(6)44)31(53-22(5)43)29(52-21(4)42)26(56-34)18-50-20(3)41/h8-12,25-34H,7,13-18H2,1-6H3,(H,39,40)/t25-,26?,27?,28+,29-,30?,31?,32?,33+,34-/m0/s1
InChIKeyLHOHZUSMOWEVNR-OLWHIHMTSA-N
MW859.82 g/mol
LogP1.58
Rot. Bonds20

About [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 134831805) has the molecular formula C35H48F3NO18S and a molecular weight of 859.82 g/mol. Its IUPAC name is [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID134831805
Molecular FormulaC35H48F3NO18S
Molecular Weight859.82 g/mol
Exact Mass859.25
IUPAC Name[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCCCO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OCCOS(=O)(=O)C(F)(F)F)C1NC(C)=O
InChIInChI=1S/C35H48F3NO18S/c1-7-13-49-33-27(39-19(2)40)30(48-14-15-51-58(45,46)35(36,37)38)28(25(55-33)17-47-16-24-11-9-8-10-12-24)57-34-32(54-23(6)44)31(53-22(5)43)29(52-21(4)42)26(56-34)18-50-20(3)41/h8-12,25-34H,7,13-18H2,1-6H3,(H,39,40)/t25-,26?,27?,28+,29-,30?,31?,32?,33+,34-/m0/s1
InChIKeyLHOHZUSMOWEVNR-OLWHIHMTSA-N
XLogP1.58
TPSA233.05 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.82
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 134831805) is [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CCCO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OCCOS(=O)(=O)C(F)(F)F)C1NC(C)=O.
What is the InChIKey of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is LHOHZUSMOWEVNR-OLWHIHMTSA-N. The full InChI is InChI=1S/C35H48F3NO18S/c1-7-13-49-33-27(39-19(2)40)30(48-14-15-51-58(45,46)35(36,37)38)28(25(55-33)17-47-16-24-11-9-8-10-12-24)57-34-32(54-23(6)44)31(53-22(5)43)29(52-21(4)42)26(56-34)18-50-20(3)41/h8-12,25-34H,7,13-18H2,1-6H3,(H,39,40)/t25-,26?,27?,28+,29-,30?,31?,32?,33+,34-/m0/s1.
What are the key properties of [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 859.82 g/mol, XLogP of 1.58, 20 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[(2S,3S,6R)-5-acetamido-2-(phenylmethoxymethyl)-6-propoxy-4-[2-(trifluoromethylsulfonyloxy)ethoxy]oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134831805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).