17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C21H28O — CID 21200349

About 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 21200349) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 21200349
• Molecular Formula: C21H28O
• Molecular Weight: 296.45 g/mol
• Exact Mass: 296.21
• IUPAC Name: 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• SMILES: C#CC1CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12C
• InChI: InChI=1S/C21H28O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h1,7,15,18-20H,5-6,8-13H2,2-3H3
• InChIKey: XJJMRANREXRLDP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	296.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 21200349) is 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is C#CC1CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12C.

What is the InChIKey of 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is XJJMRANREXRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-4-15-6-10-20-19-8-5-14-13-16(22-3)7-9-17(14)18(19)11-12-21(15,20)2/h1,7,15,18-20H,5-6,8-13H2,2-3H3.

What are the key properties of 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 296.45 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 21200349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).