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

C60H75F3N2O16 — CID 130289480

IUPAC[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](OC(C)=O)[C@H](C)C3OCc3ccccc3)C2OC(C)=O)[C@@H]1C
InChIInChI=1S/C60H75F3N2O16/c1-37-47(34-70-30-43-20-11-7-12-21-43)77-58(80-51-38(2)50(65-40(4)66)56(73-29-19-28-64-59(69)60(61,62)63)78-48(51)35-71-31-44-22-13-8-14-23-44)55(76-42(6)68)53(37)81-57-54(74-33-46-26-17-10-18-27-46)39(3)52(75-41(5)67)49(79-57)36-72-32-45-24-15-9-16-25-45/h7-18,20-27,37-39,47-58H,19,28-36H2,1-6H3,(H,64,69)(H,65,66)/t37-,38+,39-,47?,48?,49?,50?,51-,52+,53-,54?,55?,56+,57-,58-/m0/s1
InChIKeyNRLUTSASSHSXNE-NZKLTNSZSA-N
MW1137.25 g/mol
LogP7.53
Rot. Bonds27

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

[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 130289480) has the molecular formula C60H75F3N2O16 and a molecular weight of 1137.25 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID130289480
Molecular FormulaC60H75F3N2O16
Molecular Weight1137.25 g/mol
Exact Mass1136.51
IUPAC Name[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](OC(C)=O)[C@H](C)C3OCc3ccccc3)C2OC(C)=O)[C@@H]1C
InChIInChI=1S/C60H75F3N2O16/c1-37-47(34-70-30-43-20-11-7-12-21-43)77-58(80-51-38(2)50(65-40(4)66)56(73-29-19-28-64-59(69)60(61,62)63)78-48(51)35-71-31-44-22-13-8-14-23-44)55(76-42(6)68)53(37)81-57-54(74-33-46-26-17-10-18-27-46)39(3)52(75-41(5)67)49(79-57)36-72-32-45-24-15-9-16-25-45/h7-18,20-27,37-39,47-58H,19,28-36H2,1-6H3,(H,64,69)(H,65,66)/t37-,38+,39-,47?,48?,49?,50?,51-,52+,53-,54?,55?,56+,57-,58-/m0/s1
InChIKeyNRLUTSASSHSXNE-NZKLTNSZSA-N
XLogP7.53
TPSA203.10 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.25
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 130289480) is [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)NC1[C@H](OCCCNC(=O)C(F)(F)F)OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(COCc3ccccc3)[C@H](C)[C@H](O[C@@H]3OC(COCc4ccccc4)[C@H](OC(C)=O)[C@H](C)C3OCc3ccccc3)C2OC(C)=O)[C@@H]1C.
What is the InChIKey of [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is NRLUTSASSHSXNE-NZKLTNSZSA-N. The full InChI is InChI=1S/C60H75F3N2O16/c1-37-47(34-70-30-43-20-11-7-12-21-43)77-58(80-51-38(2)50(65-40(4)66)56(73-29-19-28-64-59(69)60(61,62)63)78-48(51)35-71-31-44-22-13-8-14-23-44)55(76-42(6)68)53(37)81-57-54(74-33-46-26-17-10-18-27-46)39(3)52(75-41(5)67)49(79-57)36-72-32-45-24-15-9-16-25-45/h7-18,20-27,37-39,47-58H,19,28-36H2,1-6H3,(H,64,69)(H,65,66)/t37-,38+,39-,47?,48?,49?,50?,51-,52+,53-,54?,55?,56+,57-,58-/m0/s1.
What are the key properties of [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1137.25 g/mol, XLogP of 7.53, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[(2S,4S,5S)-2-[(3S,4R,6R)-5-acetamido-4-methyl-2-(phenylmethoxymethyl)-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-3-yl]oxy-3-acetyloxy-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 130289480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).