[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

C32H36F6N2O15S — CID 59624126

IUPAC[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(=O)C(F)(F)F
InChIInChI=1S/C32H36F6N2O15S/c1-13(41)48-11-19-23(50-15(3)43)25(51-16(4)44)21(39-29(46)31(33,34)35)27(53-19)55-24-20(12-49-14(2)42)54-28(56-18-9-7-6-8-10-18)22(26(24)52-17(5)45)40-30(47)32(36,37)38/h6-10,19-28H,11-12H2,1-5H3,(H,39,46)(H,40,47)/t19?,20?,21?,22?,23-,24-,25+,26+,27-,28?/m0/s1
InChIKeyOEZSCUVNHOPHSW-FVOCPFSQSA-N
MW834.69 g/mol
LogP1.63
Rot. Bonds13

About [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate

[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (PubChem CID 59624126) has the molecular formula C32H36F6N2O15S and a molecular weight of 834.69 g/mol. Its IUPAC name is [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
PubChem CID59624126
Molecular FormulaC32H36F6N2O15S
Molecular Weight834.69 g/mol
Exact Mass834.17
IUPAC Name[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(=O)C(F)(F)F
InChIInChI=1S/C32H36F6N2O15S/c1-13(41)48-11-19-23(50-15(3)43)25(51-16(4)44)21(39-29(46)31(33,34)35)27(53-19)55-24-20(12-49-14(2)42)54-28(56-18-9-7-6-8-10-18)22(26(24)52-17(5)45)40-30(47)32(36,37)38/h6-10,19-28H,11-12H2,1-5H3,(H,39,46)(H,40,47)/t19?,20?,21?,22?,23-,24-,25+,26+,27-,28?/m0/s1
InChIKeyOEZSCUVNHOPHSW-FVOCPFSQSA-N
XLogP1.63
TPSA217.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate (CID 59624126) is [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Sc2ccccc2)C(NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(=O)C(F)(F)F.
What is the InChIKey of [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
The InChIKey is OEZSCUVNHOPHSW-FVOCPFSQSA-N. The full InChI is InChI=1S/C32H36F6N2O15S/c1-13(41)48-11-19-23(50-15(3)43)25(51-16(4)44)21(39-29(46)31(33,34)35)27(53-19)55-24-20(12-49-14(2)42)54-28(56-18-9-7-6-8-10-18)22(26(24)52-17(5)45)40-30(47)32(36,37)38/h6-10,19-28H,11-12H2,1-5H3,(H,39,46)(H,40,47)/t19?,20?,21?,22?,23-,24-,25+,26+,27-,28?/m0/s1.
What are the key properties of [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate?
[(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate has a molecular weight of 834.69 g/mol, XLogP of 1.63, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-3,4-diacetyloxy-6-[(3R,4R)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl]oxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 59624126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).