[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C62H91Cl3FNO17 — CID 148983526

About [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 148983526) has the molecular formula C62H91Cl3FNO17 and a molecular weight of 1247.76 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 148983526
• Molecular Formula: C62H91Cl3FNO17
• Molecular Weight: 1247.76 g/mol
• Exact Mass: 1245.53
• IUPAC Name: [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: CCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(C)=O)[C@H](C)C3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1OC(C)=O
• InChI: InChI=1S/C62H91Cl3FNO17/c1-14-45-51(82-59-54(75-41(12)68)36(7)33(4)47(80-59)28-71-26-43-22-18-16-19-23-43)38(9)39(10)57(78-45)73-30-49-32(3)35(6)53(56(66)77-49)84-58-50(67-61(70)74-31-62(63,64)65)40(11)52(46(15-2)79-58)83-60-55(76-42(13)69)37(8)34(5)48(81-60)29-72-27-44-24-20-17-21-25-44/h16-25,32-40,45-60H,14-15,26-31H2,1-13H3,(H,67,70)/t32-,33+,34+,35-,36-,37-,38+,39?,40+,45?,46?,47?,48?,49?,50?,51-,52-,53?,54?,55?,56-,57+,58-,59-,60-/m0/s1
• InChIKey: PWEZVEIOJWWYNT-XMGCCWBISA-N
• XLogP: 11.06
• TPSA: 192.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.76
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 148983526) is [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CCC1O[C@@H](OCC2O[C@H](F)C(O[C@@H]3OC(CC)[C@@H](O[C@@H]4OC(COCc5ccccc5)[C@H](C)[C@H](C)C4OC(C)=O)[C@H](C)C3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](C)[C@@H]2C)C(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@H](C)[C@H](C)C1OC(C)=O.

What is the InChIKey of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is PWEZVEIOJWWYNT-XMGCCWBISA-N. The full InChI is InChI=1S/C62H91Cl3FNO17/c1-14-45-51(82-59-54(75-41(12)68)36(7)33(4)47(80-59)28-71-26-43-22-18-16-19-23-43)38(9)39(10)57(78-45)73-30-49-32(3)35(6)53(56(66)77-49)84-58-50(67-61(70)74-31-62(63,64)65)40(11)52(46(15-2)79-58)83-60-55(76-42(13)69)37(8)34(5)48(81-60)29-72-27-44-24-20-17-21-25-44/h16-25,32-40,45-60H,14-15,26-31H2,1-13H3,(H,67,70)/t32-,33+,34+,35-,36-,37-,38+,39?,40+,45?,46?,47?,48?,49?,50?,51-,52-,53?,54?,55?,56-,57+,58-,59-,60-/m0/s1.

What are the key properties of [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

[(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1247.76 g/mol, XLogP of 11.06, 23 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[(3S,4R,6R)-6-[[(3S,4S,6R)-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-6-fluoro-3,4-dimethyloxan-2-yl]methoxy]-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 148983526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).