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-(aminomethyl)-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

C44H76N6O11 — CID 59036508

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-(aminomethyl)-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-(aminomethyl)-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 59036508) has the molecular formula C44H76N6O11 and a molecular weight of 865.12 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-(aminomethyl)-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-(aminomethyl)-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: 59036508
• Molecular Formula: C44H76N6O11
• Molecular Weight: 865.12 g/mol
• Exact Mass: 864.56
• 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-(aminomethyl)-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](CN)[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/C44H76N6O11/c1-14-57-44(56)40-36(50-30(13)52)26(9)24(7)34(61-40)18-47-42(54)38-28(11)20(3)22(5)32(59-38)16-48-43(55)39-35(49-29(12)51)25(8)23(6)33(60-39)17-46-41(53)37-27(10)19(2)21(4)31(15-45)58-37/h19-28,31-40H,14-18,45H2,1-13H3,(H,46,53)(H,47,54)(H,48,55)(H,49,51)(H,50,52)/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/m0/s1
• InChIKey: XXRFGIOMHKUYPG-VKCVGLBWSA-N
• XLogP: 1.30
• TPSA: 234.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.12
LogP ≤ 5	1.30
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-(aminomethyl)-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-(aminomethyl)-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 59036508) 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-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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](CN)[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-(aminomethyl)-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 XXRFGIOMHKUYPG-VKCVGLBWSA-N. The full InChI is InChI=1S/C44H76N6O11/c1-14-57-44(56)40-36(50-30(13)52)26(9)24(7)34(61-40)18-47-42(54)38-28(11)20(3)22(5)32(59-38)16-48-43(55)39-35(49-29(12)51)25(8)23(6)33(60-39)17-46-41(53)37-27(10)19(2)21(4)31(15-45)58-37/h19-28,31-40H,14-18,45H2,1-13H3,(H,46,53)(H,47,54)(H,48,55)(H,49,51)(H,50,52)/t19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+/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-(aminomethyl)-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-(aminomethyl)-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 865.12 g/mol, XLogP of 1.30, 14 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-(aminomethyl)-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 59036508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).