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

C31H47NO7S — CID 142660633

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

2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 142660633) has the molecular formula C31H47NO7S and a molecular weight of 577.78 g/mol. Its IUPAC name is 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

• Compound Name: 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• PubChem CID: 142660633
• Molecular Formula: C31H47NO7S
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.31
• IUPAC Name: 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
• SMILES: CCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCc3ccccn3)C(=O)OC12C
• InChI: InChI=1S/C31H47NO7S/c1-9-23-31(7)24(27(29(36)39-31)40-15-13-22-12-10-11-14-32-22)20(4)25(33)18(2)16-30(6,37-8)17-19(3)26(34)21(5)28(35)38-23/h10-12,14,18-21,23-24,26-27,34H,9,13,15-17H2,1-8H3
• InChIKey: RSPSGJRANBBQSC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 142660633) is 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione.

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

The canonical SMILES for 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is CCC1OC(=O)C(C)C(O)C(C)CC(C)(OC)CC(C)C(=O)C(C)C2C(SCCc3ccccn3)C(=O)OC12C.

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

The InChIKey is RSPSGJRANBBQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO7S/c1-9-23-31(7)24(27(29(36)39-31)40-15-13-22-12-10-11-14-32-22)20(4)25(33)18(2)16-30(6,37-8)17-19(3)26(34)21(5)28(35)38-23/h10-12,14,18-21,23-24,26-27,34H,9,13,15-17H2,1-8H3.

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

2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 577.78 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-pyridin-2-ylethylsulfanyl)-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 142660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).