[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C31H50O3 — CID 162859588

About [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162859588) has the molecular formula C31H50O3 and a molecular weight of 470.74 g/mol. Its IUPAC name is [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162859588
• Molecular Formula: C31H50O3
• Molecular Weight: 470.74 g/mol
• Exact Mass: 470.38
• IUPAC Name: [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC3C1C
• InChI: InChI=1S/C31H50O3/c1-19(2)25(33)10-8-20(3)23-12-14-29(7)27-11-9-24-21(4)26(34-22(5)32)13-15-30(24)18-31(27,30)17-16-28(23,29)6/h19-21,23-24,26-27H,8-18H2,1-7H3
• InChIKey: MFJNHWBWIPQHAM-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.74
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162859588) is [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)OC1CCC23CC24CCC2(C)C(C(C)CCC(=O)C(C)C)CCC2(C)C4CCC3C1C.

What is the InChIKey of [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is MFJNHWBWIPQHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O3/c1-19(2)25(33)10-8-20(3)23-12-14-29(7)27-11-9-24-21(4)26(34-22(5)32)13-15-30(24)18-31(27,30)17-16-28(23,29)6/h19-21,23-24,26-27H,8-18H2,1-7H3.

What are the key properties of [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 470.74 g/mol, XLogP of 7.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [7,12,16-trimethyl-15-(6-methyl-5-oxoheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162859588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).