[(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C44H54N2O11 — CID 58750222

About [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 58750222) has the molecular formula C44H54N2O11 and a molecular weight of 786.92 g/mol. Its IUPAC name is [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 58750222
• Molecular Formula: C44H54N2O11
• Molecular Weight: 786.92 g/mol
• Exact Mass: 786.37
• IUPAC Name: [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: COCOc1cc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2
• InChI: InChI=1S/C44H54N2O11/c1-29-21-22-34(54-40(47)31-16-10-9-11-17-31)39-35(55-44(6,7)56-39)19-14-18-32-26-33(27-36(52-28-50-8)38(32)41(48)53-30(29)2)51-25-15-24-46(37-20-12-13-23-45-37)42(49)57-43(3,4)5/h9-14,16-18,20-23,26-27,29-30,34-35,39H,15,19,24-25,28H2,1-8H3/b18-14+,22-21-/t29-,30?,34?,35+,39-/m1/s1
• InChIKey: UHQVLQONVGHLLF-RYBAPFOGSA-N
• XLogP: 8.18
• TPSA: 141.18 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.92
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 58750222) is [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.

What is the InChIKey of [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is UHQVLQONVGHLLF-RYBAPFOGSA-N. The full InChI is InChI=1S/C44H54N2O11/c1-29-21-22-34(54-40(47)31-16-10-9-11-17-31)39-35(55-44(6,7)56-39)19-14-18-32-26-33(27-36(52-28-50-8)38(32)41(48)53-30(29)2)51-25-15-24-46(37-20-12-13-23-45-37)42(49)57-43(3,4)5/h9-14,16-18,20-23,26-27,29-30,34-35,39H,15,19,24-25,28H2,1-8H3/b18-14+,22-21-/t29-,30?,34?,35+,39-/m1/s1.

What are the key properties of [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 786.92 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,5S,9S,11Z,13R)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-20-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 58750222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).