methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate

C45H54F6N2O24 — CID 10942165

About methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate (PubChem CID 10942165) has the molecular formula C45H54F6N2O24 and a molecular weight of 1120.90 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
• PubChem CID: 10942165
• Molecular Formula: C45H54F6N2O24
• Molecular Weight: 1120.90 g/mol
• Exact Mass: 1120.30
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]2O[C@@](OC(C)=O)(C(=O)OC)C[C@H](OC(C)=O)[C@H]2NC(=O)C(F)(F)F)C[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C45H54F6N2O24/c1-20(54)68-19-30(71-23(4)57)34(72-24(5)58)36-32(52-38(61)44(46,47)48)29(70-22(3)56)16-43(77-36,41(64)66-9)75-31(18-67-17-27-13-11-10-12-14-27)35(73-25(6)59)37-33(53-39(62)45(49,50)51)28(69-21(2)55)15-42(76-37,40(63)65-8)74-26(7)60/h10-14,28-37H,15-19H2,1-9H3,(H,52,61)(H,53,62)/t28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,42+,43+/m0/s1
• InChIKey: FRWXDGLCPLMUCR-BCARNPCOSA-N
• XLogP: 0.78
• TPSA: 331.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.90
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate (CID 10942165) is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@@H]2O[C@@](OC(C)=O)(C(=O)OC)C[C@H](OC(C)=O)[C@H]2NC(=O)C(F)(F)F)C[C@H](OC(C)=O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

The InChIKey is FRWXDGLCPLMUCR-BCARNPCOSA-N. The full InChI is InChI=1S/C45H54F6N2O24/c1-20(54)68-19-30(71-23(4)57)34(72-24(5)58)36-32(52-38(61)44(46,47)48)29(70-22(3)56)16-43(77-36,41(64)66-9)75-31(18-67-17-27-13-11-10-12-14-27)35(73-25(6)59)37-33(53-39(62)45(49,50)51)28(69-21(2)55)15-42(76-37,40(63)65-8)74-26(7)60/h10-14,28-37H,15-19H2,1-9H3,(H,52,61)(H,53,62)/t28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,42+,43+/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate has a molecular weight of 1120.90 g/mol, XLogP of 0.78, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(1S,2R)-1-acetyloxy-1-[(2R,3R,4S,6S)-4,6-diacetyloxy-6-methoxycarbonyl-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]-3-phenylmethoxypropan-2-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trifluoroacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 10942165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).