ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 59949837

IUPACethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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
SMILESCCOC(=O)C1O[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)C3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)C1NC(C)=O
InChIInChI=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
InChIKeyXXRFGIOMHKUYPG-RTTDRXKRSA-N
MW865.12 g/mol
LogP1.30
Rot. Bonds14

About ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 59949837) has the molecular formula C44H76N6O11 and a molecular weight of 865.12 g/mol. Its IUPAC name is ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 Nameethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 CID59949837
Molecular FormulaC44H76N6O11
Molecular Weight865.12 g/mol
Exact Mass864.56
IUPAC Nameethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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
SMILESCCOC(=O)C1O[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)C3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)C1NC(C)=O
InChIInChI=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
InChIKeyXXRFGIOMHKUYPG-RTTDRXKRSA-N
XLogP1.30
TPSA234.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.12
LogP ≤ 51.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 59949837) is ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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)C1O[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)C3NC(C)=O)[C@@H](C)[C@H](C)[C@H]2C)[C@@H](C)[C@H](C)C1NC(C)=O.
What is the InChIKey of ethyl (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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-RTTDRXKRSA-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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 (4S,5S,6S)-3-acetamido-6-[[[(2R,3R,4S,5S,6S)-6-[[[(2R,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 59949837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).