ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

C39H59NO11 — CID 134837013

About ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (PubChem CID 134837013) has the molecular formula C39H59NO11 and a molecular weight of 717.90 g/mol. Its IUPAC name is ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
• PubChem CID: 134837013
• Molecular Formula: C39H59NO11
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.41
• IUPAC Name: ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C39H59NO11/c1-14-46-27(41)22-18-21-25(24-19-16-15-17-20-24)40-31-30(51-35(45)39(11,12)13)29(50-34(44)38(8,9)10)28(49-33(43)37(5,6)7)26(48-31)23-47-32(42)36(2,3)4/h15-20,22,25-26,28-31,40H,14,21,23H2,1-13H3/b22-18+/t25-,26?,28-,29?,30?,31+/m0/s1
• InChIKey: WVVYIAPJFPULHD-YQBGPOOYSA-N
• XLogP: 6.01
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The IUPAC name of ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (CID 134837013) is ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.

What is the SMILES notation for ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The canonical SMILES for ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is CCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccccc1.

What is the InChIKey of ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The InChIKey is WVVYIAPJFPULHD-YQBGPOOYSA-N. The full InChI is InChI=1S/C39H59NO11/c1-14-46-27(41)22-18-21-25(24-19-16-15-17-20-24)40-31-30(51-35(45)39(11,12)13)29(50-34(44)38(8,9)10)28(49-33(43)37(5,6)7)26(48-31)23-47-32(42)36(2,3)4/h15-20,22,25-26,28-31,40H,14,21,23H2,1-13H3/b22-18+/t25-,26?,28-,29?,30?,31+/m0/s1.

What are the key properties of ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate has a molecular weight of 717.90 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S)-5-phenyl-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is sourced from PubChem (CID 134837013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).