(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate

C26H36O3 — CID 22976390

About (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate

(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate (PubChem CID 22976390) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate.

Molecular Properties

• Compound Name: (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate
• PubChem CID: 22976390
• Molecular Formula: C26H36O3
• Molecular Weight: 396.57 g/mol
• Exact Mass: 396.27
• IUPAC Name: (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate
• SMILES: C#CC1(OC(=O)C(C)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
• InChI: InChI=1S/C26H36O3/c1-6-17(3)23(28)29-26(7-2)15-12-22-20-9-8-18-16-19(27)10-13-24(18,4)21(20)11-14-25(22,26)5/h2,16-17,20-22H,6,8-15H2,1,3-5H3
• InChIKey: IEMQUXXBFHLQDA-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate?

The IUPAC name of (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate (CID 22976390) is (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate.

What is the SMILES notation for (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate?

The canonical SMILES for (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate is C#CC1(OC(=O)C(C)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C.

What is the InChIKey of (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate?

The InChIKey is IEMQUXXBFHLQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-6-17(3)23(28)29-26(7-2)15-12-22-20-9-8-18-16-19(27)10-13-24(18,4)21(20)11-14-25(22,26)5/h2,16-17,20-22H,6,8-15H2,1,3-5H3.

What are the key properties of (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate?

(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate has a molecular weight of 396.57 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate is sourced from PubChem (CID 22976390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).