17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

C23H30O — CID 22958113

About 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene

17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (PubChem CID 22958113) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 22958113
• Molecular Formula: C23H30O
• Molecular Weight: 322.49 g/mol
• Exact Mass: 322.23
• IUPAC Name: 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene
• SMILES: CCC#CC1=CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12C
• InChI: InChI=1S/C23H30O/c1-4-5-6-17-8-12-22-21-10-7-16-15-18(24-3)9-11-19(16)20(21)13-14-23(17,22)2/h8-9,20-22H,4,7,10-15H2,1-3H3
• InChIKey: ABXFSHPCZXMVHA-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.49
LogP ≤ 5	5.79
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-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene (CID 22958113) is 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene.

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

The canonical SMILES for 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is CCC#CC1=CCC2C3CCC4=C(CC=C(OC)C4)C3CCC12C.

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

The InChIKey is ABXFSHPCZXMVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O/c1-4-5-6-17-8-12-22-21-10-7-16-15-18(24-3)9-11-19(16)20(21)13-14-23(17,22)2/h8-9,20-22H,4,7,10-15H2,1-3H3.

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

17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene has a molecular weight of 322.49 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-but-1-ynyl-3-methoxy-13-methyl-1,4,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 22958113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).