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

C28H45NO3 — CID 4043315

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

[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 4043315) has the molecular formula C28H45NO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 4043315
• Molecular Formula: C28H45NO3
• Molecular Weight: 443.67 g/mol
• Exact Mass: 443.34
• IUPAC Name: [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CCN(CC)C(=O)C(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H45NO3/c1-7-29(8-2)26(31)18(3)23-11-12-24-22-10-9-20-17-21(32-19(4)30)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18,21-25H,7-8,10-17H2,1-6H3
• InChIKey: WUOAVHYTSXAIAA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.67
LogP ≤ 5	6.00
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 [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 4043315) is [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-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 [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CCN(CC)C(=O)C(C)C1CCC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC12C.

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

The InChIKey is WUOAVHYTSXAIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO3/c1-7-29(8-2)26(31)18(3)23-11-12-24-22-10-9-20-17-21(32-19(4)30)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18,21-25H,7-8,10-17H2,1-6H3.

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

[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-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 443.67 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-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 4043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).