8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid

C33H49NO8S — CID 89105364

About 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid

8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 89105364) has the molecular formula C33H49NO8S and a molecular weight of 619.82 g/mol. Its IUPAC name is 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid
• PubChem CID: 89105364
• Molecular Formula: C33H49NO8S
• Molecular Weight: 619.82 g/mol
• Exact Mass: 619.32
• IUPAC Name: 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid
• SMILES: CC(C)OC(C)C(=O)C(C)(C)C(C)(C)OCCC(CCC(=O)C(C)(C)C)C(=O)Nc1cccc2cccc(S(=O)(=O)O)c12
• InChI: InChI=1S/C33H49NO8S/c1-21(2)42-22(3)29(36)32(7,8)33(9,10)41-20-19-24(17-18-27(35)31(4,5)6)30(37)34-25-15-11-13-23-14-12-16-26(28(23)25)43(38,39)40/h11-16,21-22,24H,17-20H2,1-10H3,(H,34,37)(H,38,39,40)
• InChIKey: JQGUGFHWILHFLV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.82
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid?

The IUPAC name of 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid (CID 89105364) is 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid.

What is the SMILES notation for 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid?

The canonical SMILES for 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid is CC(C)OC(C)C(=O)C(C)(C)C(C)(C)OCCC(CCC(=O)C(C)(C)C)C(=O)Nc1cccc2cccc(S(=O)(=O)O)c12.

What is the InChIKey of 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid?

The InChIKey is JQGUGFHWILHFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO8S/c1-21(2)42-22(3)29(36)32(7,8)33(9,10)41-20-19-24(17-18-27(35)31(4,5)6)30(37)34-25-15-11-13-23-14-12-16-26(28(23)25)43(38,39)40/h11-16,21-22,24H,17-20H2,1-10H3,(H,34,37)(H,38,39,40).

What are the key properties of 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid?

8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 619.82 g/mol, XLogP of 6.63, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[6,6-dimethyl-5-oxo-2-[2-(2,3,3-trimethyl-4-oxo-5-propan-2-yloxyhexan-2-yl)oxyethyl]heptanoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 89105364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).