3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C24H39NO — CID 123418352

About 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 123418352) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 123418352
• Molecular Formula: C24H39NO
• Molecular Weight: 357.58 g/mol
• Exact Mass: 357.30
• IUPAC Name: 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
• SMILES: CN(C)CCCC1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1
• InChI: InChI=1S/C24H39NO/c1-23-13-11-17(6-5-15-25(3)4)16-18(23)7-8-19-20-9-10-22(26)24(20,2)14-12-21(19)23/h16-17,19-21H,5-15H2,1-4H3
• InChIKey: WHEGNIIHBJDDLR-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.58
LogP ≤ 5	5.48
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-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 123418352) is 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CN(C)CCCC1C=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC1.

What is the InChIKey of 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is WHEGNIIHBJDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO/c1-23-13-11-17(6-5-15-25(3)4)16-18(23)7-8-19-20-9-10-22(26)24(20,2)14-12-21(19)23/h16-17,19-21H,5-15H2,1-4H3.

What are the key properties of 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?

3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 357.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylamino)propyl]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 123418352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).