3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C23H37NO — CID 162923191

About 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 162923191) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 162923191
• Molecular Formula: C23H37NO
• Molecular Weight: 343.56 g/mol
• Exact Mass: 343.29
• IUPAC Name: 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(C1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1)N(C)C
• InChI: InChI=1S/C23H37NO/c1-15(24(4)5)16-10-12-22(2)17(14-16)6-7-18-19-8-9-21(25)23(19,3)13-11-20(18)22/h6,15-16,18-20H,7-14H2,1-5H3
• InChIKey: PYDXFAVAROXWAK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	343.56
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 162923191) is 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(C1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1)N(C)C.

What is the InChIKey of 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is PYDXFAVAROXWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO/c1-15(24(4)5)16-10-12-22(2)17(14-16)6-7-18-19-8-9-21(25)23(19,3)13-11-20(18)22/h6,15-16,18-20H,7-14H2,1-5H3.

What are the key properties of 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 343.56 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(dimethylamino)ethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 162923191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).