[6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

C28H36O9 — CID 163140214

About [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

[6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (PubChem CID 163140214) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.

Molecular Properties

• Compound Name: [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
• PubChem CID: 163140214
• Molecular Formula: C28H36O9
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.24
• IUPAC Name: [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
• SMILES: CC(=O)OC1CC(O)C23COCC1(C)C2CC(O)C1(C)C3C(=O)C(O)C2(C)C(c3ccoc3)CC3OC321
• InChI: InChI=1S/C28H36O9/c1-13(29)36-19-9-18(31)27-12-35-11-24(19,2)16(27)8-17(30)26(4)22(27)21(32)23(33)25(3)15(14-5-6-34-10-14)7-20-28(25,26)37-20/h5-6,10,15-20,22-23,30-31,33H,7-9,11-12H2,1-4H3
• InChIKey: JNDKKEJUGVBPDJ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The IUPAC name of [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (CID 163140214) is [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.

What is the SMILES notation for [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The canonical SMILES for [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is CC(=O)OC1CC(O)C23COCC1(C)C2CC(O)C1(C)C3C(=O)C(O)C2(C)C(c3ccoc3)CC3OC321.

What is the InChIKey of [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

The InChIKey is JNDKKEJUGVBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O9/c1-13(29)36-19-9-18(31)27-12-35-11-24(19,2)16(27)8-17(30)26(4)22(27)21(32)23(33)25(3)15(14-5-6-34-10-14)7-20-28(25,26)37-20/h5-6,10,15-20,22-23,30-31,33H,7-9,11-12H2,1-4H3.

What are the key properties of [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?

[6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate has a molecular weight of 516.59 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is sourced from PubChem (CID 163140214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).