2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C32H47NO7S — CID 142660654

About 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 142660654) has the molecular formula C32H47NO7S and a molecular weight of 589.80 g/mol. Its IUPAC name is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 142660654
• Molecular Formula: C32H47NO7S
• Molecular Weight: 589.80 g/mol
• Exact Mass: 589.31
• IUPAC Name: 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCCc3ccccn3)C(=O)OC12C
• InChI: InChI=1S/C32H47NO7S/c1-9-24-32(7)25(28(30(37)40-32)41-16-12-14-23-13-10-11-15-33-23)21(4)26(34)19(2)17-31(6,38-8)18-20(3)27(35)22(5)29(36)39-24/h10-11,13,15,19-22,24-25,28H,9,12,14,16-18H2,1-8H3
• InChIKey: BJXAVLKSVNFLLY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 108.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 142660654) is 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCCc3ccccn3)C(=O)OC12C.

What is the InChIKey of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is BJXAVLKSVNFLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47NO7S/c1-9-24-32(7)25(28(30(37)40-32)41-16-12-14-23-13-10-11-15-33-23)21(4)26(34)19(2)17-31(6,38-8)18-20(3)27(35)22(5)29(36)39-24/h10-11,13,15,19-22,24-25,28H,9,12,14,16-18H2,1-8H3.

What are the key properties of 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 589.80 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-2-ylpropylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 142660654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).