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

C28H44O3 — CID 5099779

About [10,13-dimethyl-17-(5-oxoheptan-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-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 5099779) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is [10,13-dimethyl-17-(5-oxoheptan-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-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 5099779
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: [10,13-dimethyl-17-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCC(=O)CCC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H44O3/c1-6-21(30)9-7-18(2)24-11-12-25-23-10-8-20-17-22(31-19(3)29)13-15-27(20,4)26(23)14-16-28(24,25)5/h8,18,22-26H,6-7,9-17H2,1-5H3
• InChIKey: QHOMXCCLTQDVMP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(5-oxoheptan-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-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 5099779) is [10,13-dimethyl-17-(5-oxoheptan-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-(5-oxoheptan-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-(5-oxoheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCC(=O)CCC(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C.

What is the InChIKey of [10,13-dimethyl-17-(5-oxoheptan-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 QHOMXCCLTQDVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O3/c1-6-21(30)9-7-18(2)24-11-12-25-23-10-8-20-17-22(31-19(3)29)13-15-27(20,4)26(23)14-16-28(24,25)5/h8,18,22-26H,6-7,9-17H2,1-5H3.

What are the key properties of [10,13-dimethyl-17-(5-oxoheptan-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-(5-oxoheptan-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 428.66 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13-dimethyl-17-(5-oxoheptan-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 5099779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).