17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C25H32O2 — CID 44539114

About 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 44539114) has the molecular formula C25H32O2 and a molecular weight of 364.53 g/mol. Its IUPAC name is 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 44539114
• Molecular Formula: C25H32O2
• Molecular Weight: 364.53 g/mol
• Exact Mass: 364.24
• IUPAC Name: 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: C#CC1(O)CCC2C3CCc4cc(OCC=C(C)C)ccc4C3CCC21C
• InChI: InChI=1S/C25H32O2/c1-5-25(26)14-11-23-22-8-6-18-16-19(27-15-12-17(2)3)7-9-20(18)21(22)10-13-24(23,25)4/h1,7,9,12,16,21-23,26H,6,8,10-11,13-15H2,2-4H3
• InChIKey: VAPNXSKMBDJKLY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 44539114) is 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C#CC1(O)CCC2C3CCc4cc(OCC=C(C)C)ccc4C3CCC21C.

What is the InChIKey of 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is VAPNXSKMBDJKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2/c1-5-25(26)14-11-23-22-8-6-18-16-19(27-15-12-17(2)3)7-9-20(18)21(22)10-13-24(23,25)4/h1,7,9,12,16,21-23,26H,6,8,10-11,13-15H2,2-4H3.

What are the key properties of 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 364.53 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 44539114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).