methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C38H55NO21 — CID 101204146

About methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 101204146) has the molecular formula C38H55NO21 and a molecular weight of 861.84 g/mol. Its IUPAC name is methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
• PubChem CID: 101204146
• Molecular Formula: C38H55NO21
• Molecular Weight: 861.84 g/mol
• Exact Mass: 861.33
• IUPAC Name: methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
• SMILES: COC(=O)[C@H](C/C=C/C[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H55NO21/c1-18(40)50-16-27-31(59-36-34(56-24(7)46)33(55-23(6)45)30(53-21(4)43)28(58-36)17-51-19(2)41)32(54-22(5)44)29(52-20(3)42)26(57-27)15-13-12-14-25(35(47)49-11)39-37(48)60-38(8,9)10/h12-13,25-34,36H,14-17H2,1-11H3,(H,39,48)/b13-12+/t25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,36-/m0/s1
• InChIKey: MYYSCNYOWGMYJI-AMGRLBIKSA-N
• XLogP: 1.05
• TPSA: 276.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.84
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?

The IUPAC name of methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 101204146) is methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

What is the SMILES notation for methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?

The canonical SMILES for methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is COC(=O)[C@H](C/C=C/C[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?

The InChIKey is MYYSCNYOWGMYJI-AMGRLBIKSA-N. The full InChI is InChI=1S/C38H55NO21/c1-18(40)50-16-27-31(59-36-34(56-24(7)46)33(55-23(6)45)30(53-21(4)43)28(58-36)17-51-19(2)41)32(54-22(5)44)29(52-20(3)42)26(57-27)15-13-12-14-25(35(47)49-11)39-37(48)60-38(8,9)10/h12-13,25-34,36H,14-17H2,1-11H3,(H,39,48)/b13-12+/t25-,26+,27+,28+,29-,30-,31+,32+,33-,34+,36-/m0/s1.

What are the key properties of methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?

methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 861.84 g/mol, XLogP of 1.05, 17 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S)-6-[(2R,3S,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 101204146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).