[5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate

C28H55NO9 — CID 143418001

About [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate

[5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate (PubChem CID 143418001) has the molecular formula C28H55NO9 and a molecular weight of 549.75 g/mol. Its IUPAC name is [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate.

Molecular Properties

• Compound Name: [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate
• PubChem CID: 143418001
• Molecular Formula: C28H55NO9
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.39
• IUPAC Name: [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate
• SMILES: CCC(O)CC(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(=O)OC(C)C(O)(CC)C(O)C(C)N(C)C
• InChI: InChI=1S/C28H55NO9/c1-12-21(30)14-16(3)23(38-22-15-27(8,35-11)25(32)19(6)36-22)17(4)26(33)37-20(7)28(34,13-2)24(31)18(5)29(9)10/h16-25,30-32,34H,12-15H2,1-11H3
• InChIKey: GRBLTUMLKDVZMB-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 138.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate?

The IUPAC name of [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate (CID 143418001) is [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate.

What is the SMILES notation for [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate?

The canonical SMILES for [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate is CCC(O)CC(C)C(OC1CC(C)(OC)C(O)C(C)O1)C(C)C(=O)OC(C)C(O)(CC)C(O)C(C)N(C)C.

What is the InChIKey of [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate?

The InChIKey is GRBLTUMLKDVZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO9/c1-12-21(30)14-16(3)23(38-22-15-27(8,35-11)25(32)19(6)36-22)17(4)26(33)37-20(7)28(34,13-2)24(31)18(5)29(9)10/h16-25,30-32,34H,12-15H2,1-11H3.

What are the key properties of [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate?

[5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate has a molecular weight of 549.75 g/mol, XLogP of 2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(dimethylamino)-3-ethyl-3,4-dihydroxyhexan-2-yl] 6-hydroxy-3-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,4-dimethyloctanoate is sourced from PubChem (CID 143418001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).