[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate

C61H64N8O11 — CID 101493751

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate (PubChem CID 101493751) has the molecular formula C61H64N8O11 and a molecular weight of 1085.23 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate
• PubChem CID: 101493751
• Molecular Formula: C61H64N8O11
• Molecular Weight: 1085.23 g/mol
• Exact Mass: 1084.47
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCCCCCCCCOc2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C61H64N8O11/c1-39(70)76-38-56-57(77-40(2)71)58(78-41(3)72)59(79-42(4)73)60(80-56)69-61(74)66-29-15-9-7-5-6-8-10-20-30-75-47-32-43(45-34-52(48-21-11-16-25-62-48)67-53(35-45)49-22-12-17-26-63-49)31-44(33-47)46-36-54(50-23-13-18-27-64-50)68-55(37-46)51-24-14-19-28-65-51/h11-14,16-19,21-28,31-37,56-60H,5-10,15,20,29-30,38H2,1-4H3,(H2,66,69,74)/t56-,57-,58+,59-,60-/m1/s1
• InChIKey: GFIVHARRBDHBBP-VLLJLPRISA-N
• XLogP: 9.94
• TPSA: 242.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.23
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate (CID 101493751) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCCCCCCCCOc2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate?

The InChIKey is GFIVHARRBDHBBP-VLLJLPRISA-N. The full InChI is InChI=1S/C61H64N8O11/c1-39(70)76-38-56-57(77-40(2)71)58(78-41(3)72)59(79-42(4)73)60(80-56)69-61(74)66-29-15-9-7-5-6-8-10-20-30-75-47-32-43(45-34-52(48-21-11-16-25-62-48)67-53(35-45)49-22-12-17-26-63-49)31-44(33-47)46-36-54(50-23-13-18-27-64-50)68-55(37-46)51-24-14-19-28-65-51/h11-14,16-19,21-28,31-37,56-60H,5-10,15,20,29-30,38H2,1-4H3,(H2,66,69,74)/t56-,57-,58+,59-,60-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate has a molecular weight of 1085.23 g/mol, XLogP of 9.94, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[10-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenoxy]decylcarbamoylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101493751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).