[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

C64H80Cl6N2O19Si — CID 101089395

About [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 101089395) has the molecular formula C64H80Cl6N2O19Si and a molecular weight of 1422.14 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(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-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 101089395
• Molecular Formula: C64H80Cl6N2O19Si
• Molecular Weight: 1422.14 g/mol
• Exact Mass: 1418.33
• IUPAC Name: [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
• SMILES: [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](O[Si](CC)(CC)C(C)C)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C64H80Cl6N2O19Si/c1-9-92(10-2,38(3)4)91-55-52(84-41(7)74)48(36-78-32-44-25-17-12-18-26-44)87-60(57(55)80-34-46-29-21-14-22-30-46)88-51-47(35-77-31-43-23-15-11-16-24-43)86-58(90-61(71)64(68,69)70)49(72-62(76)81-37-63(65,66)67)53(51)89-59-56(79-33-45-27-19-13-20-28-45)54(85-42(8)75)50(39(5)82-59)83-40(6)73/h11-30,38-39,47-60,71H,9-10,31-37H2,1-8H3,(H,72,76)/b71-61+/t39-,47+,48+,49+,50+,51+,52-,53+,54+,55-,56-,57+,58-,59-,60-/m0/s1
• InChIKey: GFDMNFVGZKSRON-LXNRUTRXSA-N
• XLogP: 11.96
• TPSA: 242.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.14
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(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-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate (CID 101089395) is [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(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-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(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-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@H](OC(C)=O)[C@H](O[Si](CC)(CC)C(C)C)[C@H]2OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OCc2ccccc2)[C@H]1NC(=O)OCC(Cl)(Cl)Cl)C(Cl)(Cl)Cl.

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

The InChIKey is GFDMNFVGZKSRON-LXNRUTRXSA-N. The full InChI is InChI=1S/C64H80Cl6N2O19Si/c1-9-92(10-2,38(3)4)91-55-52(84-41(7)74)48(36-78-32-44-25-17-12-18-26-44)87-60(57(55)80-34-46-29-21-14-22-30-46)88-51-47(35-77-31-43-23-15-11-16-24-43)86-58(90-61(71)64(68,69)70)49(72-62(76)81-37-63(65,66)67)53(51)89-59-56(79-33-45-27-19-13-20-28-45)54(85-42(8)75)50(39(5)82-59)83-40(6)73/h11-30,38-39,47-60,71H,9-10,31-37H2,1-8H3,(H,72,76)/b71-61+/t39-,47+,48+,49+,50+,51+,52-,53+,54+,55-,56-,57+,58-,59-,60-/m0/s1.

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

[(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 1422.14 g/mol, XLogP of 11.96, 29 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-4-acetyloxy-6-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[diethyl(propan-2-yl)silyl]oxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxy-2-methyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 101089395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).