[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

C41H58Cl3NO13Si — CID 11147342

About [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 11147342) has the molecular formula C41H58Cl3NO13Si and a molecular weight of 907.35 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 11147342
• Molecular Formula: C41H58Cl3NO13Si
• Molecular Weight: 907.35 g/mol
• Exact Mass: 905.27
• IUPAC Name: [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@@H]2NC(=O)OCC(Cl)(Cl)Cl)O[C@@H](C)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H58Cl3NO13Si/c1-24(2)40(6,7)59(8,9)58-37-31(45-39(49)52-23-41(42,43)44)34(32(48)30(56-37)22-50-20-28-16-12-10-13-17-28)57-38-36(51-21-29-18-14-11-15-19-29)35(55-27(5)47)33(25(3)53-38)54-26(4)46/h10-19,24-25,30-38,48H,20-23H2,1-9H3,(H,45,49)/t25-,30+,31+,32+,33+,34+,35+,36-,37-,38-/m0/s1
• InChIKey: YKIXSSWDHAESQF-XIBDHQHTSA-N
• XLogP: 6.99
• TPSA: 166.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.35
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (CID 11147342) is [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H](O[C@H]2[C@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[Si](C)(C)C(C)(C)C(C)C)[C@@H]2NC(=O)OCC(Cl)(Cl)Cl)O[C@@H](C)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?

The InChIKey is YKIXSSWDHAESQF-XIBDHQHTSA-N. The full InChI is InChI=1S/C41H58Cl3NO13Si/c1-24(2)40(6,7)59(8,9)58-37-31(45-39(49)52-23-41(42,43)44)34(32(48)30(56-37)22-50-20-28-16-12-10-13-17-28)57-38-36(51-21-29-18-14-11-15-19-29)35(55-27(5)47)33(25(3)53-38)54-26(4)46/h10-19,24-25,30-38,48H,20-23H2,1-9H3,(H,45,49)/t25-,30+,31+,32+,33+,34+,35+,36-,37-,38-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate?

[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 907.35 g/mol, XLogP of 6.99, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2S,3R,4R,5S,6R)-2-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-5-hydroxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 11147342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).