ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

C46H77FN6O12 — CID 59036509

About ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 59036509) has the molecular formula C46H77FN6O12 and a molecular weight of 925.15 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
• PubChem CID: 59036509
• Molecular Formula: C46H77FN6O12
• Molecular Weight: 925.15 g/mol
• Exact Mass: 924.56
• IUPAC Name: ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]4C)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O
• InChI: InChI=1S/C46H77FN6O12/c1-14-61-46(60)42-38(53-31(13)55)27(9)25(7)35(65-42)19-50-44(58)40-29(11)21(3)23(5)33(63-40)17-51-45(59)41-37(52-30(12)54)26(8)24(6)34(64-41)18-49-43(57)39-28(10)20(2)22(4)32(62-39)16-48-36(56)15-47/h20-29,32-35,37-42H,14-19H2,1-13H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,54)(H,53,55)/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,32+,33+,34+,35+,37+,38+,39+,40+,41+,42+/m0/s1
• InChIKey: IZUPHZQJFOBHOQ-SRCWVRRFSA-N
• XLogP: 1.42
• TPSA: 237.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.15
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?

The IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate (CID 59036509) is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate.

What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?

The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CNC(=O)[C@@H]2O[C@H](CNC(=O)[C@@H]3O[C@H](CNC(=O)[C@@H]4O[C@H](CNC(=O)CF)[C@@H](C)[C@H](C)[C@H]4C)[C@@H](C)[C@H](C)[C@H]3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)[C@H]1NC(C)=O.

What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?

The InChIKey is IZUPHZQJFOBHOQ-SRCWVRRFSA-N. The full InChI is InChI=1S/C46H77FN6O12/c1-14-61-46(60)42-38(53-31(13)55)27(9)25(7)35(65-42)19-50-44(58)40-29(11)21(3)23(5)33(63-40)17-51-45(59)41-37(52-30(12)54)26(8)24(6)34(64-41)18-49-43(57)39-28(10)20(2)22(4)32(62-39)16-48-36(56)15-47/h20-29,32-35,37-42H,14-19H2,1-13H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H,52,54)(H,53,55)/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,32+,33+,34+,35+,37+,38+,39+,40+,41+,42+/m0/s1.

What are the key properties of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate?

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 925.15 g/mol, XLogP of 1.42, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[(2-fluoroacetyl)amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carbonyl]amino]methyl]-3,4,5-trimethyloxane-2-carbonyl]amino]methyl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59036509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).