17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C23H32O — CID 20713641

About 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 20713641) has the molecular formula C23H32O and a molecular weight of 324.51 g/mol. Its IUPAC name is 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 20713641
• Molecular Formula: C23H32O
• Molecular Weight: 324.51 g/mol
• Exact Mass: 324.25
• IUPAC Name: 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C#CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C23H32O/c1-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h1,14-15,18-21H,6-13H2,2-4H3
• InChIKey: RJRAOIIAUNJBRQ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 20713641) is 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C#CC(C)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C.

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

The InChIKey is RJRAOIIAUNJBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O/c1-5-15(2)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,3)21(18)11-13-23(19,20)4/h1,14-15,18-21H,6-13H2,2-4H3.

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

17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 324.51 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-but-3-yn-2-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 20713641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).