(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate

C28H39NO3 — CID 3279509

About (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate

(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate (PubChem CID 3279509) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate.

Molecular Properties

• Compound Name: (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
• PubChem CID: 3279509
• Molecular Formula: C28H39NO3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.29
• IUPAC Name: (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate
• SMILES: CC1(C)CCCN(CCC(=O)Oc2ccc3c(c2)CCC2C3CCC3(C)C(=O)CCC23)C1
• InChI: InChI=1S/C28H39NO3/c1-27(2)13-4-15-29(18-27)16-12-26(31)32-20-6-8-21-19(17-20)5-7-23-22(21)11-14-28(3)24(23)9-10-25(28)30/h6,8,17,22-24H,4-5,7,9-16,18H2,1-3H3
• InChIKey: KDYPCXIDBCQDOZ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The IUPAC name of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate (CID 3279509) is (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate.

What is the SMILES notation for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The canonical SMILES for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate is CC1(C)CCCN(CCC(=O)Oc2ccc3c(c2)CCC2C3CCC3(C)C(=O)CCC23)C1.

What is the InChIKey of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate?

The InChIKey is KDYPCXIDBCQDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO3/c1-27(2)13-4-15-29(18-27)16-12-26(31)32-20-6-8-21-19(17-20)5-7-23-22(21)11-14-28(3)24(23)9-10-25(28)30/h6,8,17,22-24H,4-5,7,9-16,18H2,1-3H3.

What are the key properties of (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate?

(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate has a molecular weight of 437.62 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 3-(3,3-dimethylpiperidin-1-yl)propanoate is sourced from PubChem (CID 3279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).