ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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

C55H94N8O14 — CID 59036473

IUPACethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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
SMILESCCOC(=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)[C@@H]5O[C@H](CN)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[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(C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C55H94N8O14/c1-17-72-55(71)50-45(63-37(16)66)32(11)29(8)42(77-50)22-58-52(68)47-34(13)24(3)26(5)40(75-47)20-60-54(70)49-44(62-36(15)65)31(10)28(7)41(76-49)21-57-51(67)46-33(12)23(2)25(4)39(74-46)19-59-53(69)48-43(61-35(14)64)30(9)27(6)38(18-56)73-48/h23-34,38-50H,17-22,56H2,1-16H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,64)(H,62,65)(H,63,66)/t23-,24-,25-,26-,27-,28-,29?,30-,31-,32-,33+,34+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m0/s1
InChIKeyRAKXFSHMOHJZEU-FZUYHZSOSA-N
MW1091.40 g/mol
LogP0.96
Rot. Bonds18

About ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 59036473) has the molecular formula C55H94N8O14 and a molecular weight of 1091.40 g/mol. Its IUPAC name is ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 Nameethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 CID59036473
Molecular FormulaC55H94N8O14
Molecular Weight1091.40 g/mol
Exact Mass1090.69
IUPAC Nameethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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
SMILESCCOC(=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)[C@@H]5O[C@H](CN)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[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(C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C55H94N8O14/c1-17-72-55(71)50-45(63-37(16)66)32(11)29(8)42(77-50)22-58-52(68)47-34(13)24(3)26(5)40(75-47)20-60-54(70)49-44(62-36(15)65)31(10)28(7)41(76-49)21-57-51(67)46-33(12)23(2)25(4)39(74-46)19-59-53(69)48-43(61-35(14)64)30(9)27(6)38(18-56)73-48/h23-34,38-50H,17-22,56H2,1-16H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,64)(H,62,65)(H,63,66)/t23-,24-,25-,26-,27-,28-,29?,30-,31-,32-,33+,34+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m0/s1
InChIKeyRAKXFSHMOHJZEU-FZUYHZSOSA-N
XLogP0.96
TPSA302.17 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.40
LogP ≤ 50.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 59036473) is ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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)[C@@H]5O[C@H](CN)[C@@H](C)[C@H](C)[C@H]5NC(C)=O)[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(C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 RAKXFSHMOHJZEU-FZUYHZSOSA-N. The full InChI is InChI=1S/C55H94N8O14/c1-17-72-55(71)50-45(63-37(16)66)32(11)29(8)42(77-50)22-58-52(68)47-34(13)24(3)26(5)40(75-47)20-60-54(70)49-44(62-36(15)65)31(10)28(7)41(76-49)21-57-51(67)46-33(12)23(2)25(4)39(74-46)19-59-53(69)48-43(61-35(14)64)30(9)27(6)38(18-56)73-48/h23-34,38-50H,17-22,56H2,1-16H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,64)(H,62,65)(H,63,66)/t23-,24-,25-,26-,27-,28-,29?,30-,31-,32-,33+,34+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 1091.40 g/mol, XLogP of 0.96, 18 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,3R,4S,5S,6S)-3-acetamido-6-(aminomethyl)-4,5-dimethyloxane-2-carbonyl]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 59036473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).