[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C26H36O4 — CID 163108243

About [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163108243) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 163108243
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C2(C)C=CC(=O)O2)C1
• InChI: InChI=1S/C26H36O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,11,14,18-22H,6-10,12-13,15H2,1-4H3
• InChIKey: DJQATLMJYHINQJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 163108243) is [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2C2(C)C=CC(=O)O2)C1.

What is the InChIKey of [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is DJQATLMJYHINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-16(27)29-18-9-12-24(2)17(15-18)5-6-19-20-7-8-22(25(20,3)13-10-21(19)24)26(4)14-11-23(28)30-26/h5,11,14,18-22H,6-10,12-13,15H2,1-4H3.

What are the key properties of [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 412.57 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163108243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).