[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate

C32H41NO7 — CID 66845256

About [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate

[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate (PubChem CID 66845256) has the molecular formula C32H41NO7 and a molecular weight of 551.68 g/mol. Its IUPAC name is [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
• PubChem CID: 66845256
• Molecular Formula: C32H41NO7
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.29
• IUPAC Name: [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(-c2cccc(COCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c1
• InChI: InChI=1S/C32H41NO7/c1-24(35)40-30-11-7-10-27(20-30)26-9-6-8-25(18-26)23-39-17-16-38-15-5-3-2-4-14-33-21-32(37)28-12-13-31(36)29(19-28)22-34/h6-13,18-20,32-34,36-37H,2-5,14-17,21-23H2,1H3/t32-/m0/s1
• InChIKey: KGCIQYDAMFEHMI-YTTGMZPUSA-N
• XLogP: 4.89
• TPSA: 117.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate?

The IUPAC name of [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate (CID 66845256) is [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate.

What is the SMILES notation for [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate?

The canonical SMILES for [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate is CC(=O)Oc1cccc(-c2cccc(COCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c1.

What is the InChIKey of [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate?

The InChIKey is KGCIQYDAMFEHMI-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H41NO7/c1-24(35)40-30-11-7-10-27(20-30)26-9-6-8-25(18-26)23-39-17-16-38-15-5-3-2-4-14-33-21-32(37)28-12-13-31(36)29(19-28)22-34/h6-13,18-20,32-34,36-37H,2-5,14-17,21-23H2,1H3/t32-/m0/s1.

What are the key properties of [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate?

[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate has a molecular weight of 551.68 g/mol, XLogP of 4.89, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate is sourced from PubChem (CID 66845256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).