(6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

C26H34O3 — CID 71450101

About (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 71450101) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 71450101
• Molecular Formula: C26H34O3
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.25
• IUPAC Name: (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
• SMILES: CCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C26H34O3/c1-4-5-6-7-8-15-29-23-17-19-20-9-10-24(28)26(20,3)14-12-21(19)25(2)13-11-18(27)16-22(23)25/h11,13,16,19-21,23H,4-6,9-10,12,14-15,17H2,1-3H3/t19-,20-,21-,23+,25+,26-/m0/s1
• InChIKey: MIGLDPOAWBGCRQ-MLJDGYFNSA-N
• XLogP: 5.05
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione (CID 71450101) is (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is CCCCC#CCO[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12.

What is the InChIKey of (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is MIGLDPOAWBGCRQ-MLJDGYFNSA-N. The full InChI is InChI=1S/C26H34O3/c1-4-5-6-7-8-15-29-23-17-19-20-9-10-24(28)26(20,3)14-12-21(19)25(2)13-11-18(27)16-22(23)25/h11,13,16,19-21,23H,4-6,9-10,12,14-15,17H2,1-3H3/t19-,20-,21-,23+,25+,26-/m0/s1.

What are the key properties of (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione?

(6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 394.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 71450101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).