(9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C31H47NO2 — CID 11385771

About (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 11385771) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 11385771
• Molecular Formula: C31H47NO2
• Molecular Weight: 465.72 g/mol
• Exact Mass: 465.36
• IUPAC Name: (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCCN1CCCCC1)C[C@]1(C)[C@@H](O)CC[C@@H]21
• InChI: InChI=1S/C31H47NO2/c1-3-31-17-16-23-21-25(33)12-13-26(23)29(31)24(22-30(2)27(31)14-15-28(30)34)11-7-4-5-8-18-32-19-9-6-10-20-32/h3,12-13,21,24,27-29,33-34H,1,4-11,14-20,22H2,2H3/t24-,27+,28-,29+,30-,31?/m0/s1
• InChIKey: JJCBCYHTUSZCDD-FITZNEQHSA-N
• XLogP: 6.83
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.72
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 11385771) is (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C=CC12CCc3cc(O)ccc3[C@H]1[C@@H](CCCCCCN1CCCCC1)C[C@]1(C)[C@@H](O)CC[C@@H]21.

What is the InChIKey of (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is JJCBCYHTUSZCDD-FITZNEQHSA-N. The full InChI is InChI=1S/C31H47NO2/c1-3-31-17-16-23-21-25(33)12-13-26(23)29(31)24(22-30(2)27(31)14-15-28(30)34)11-7-4-5-8-18-32-19-9-6-10-20-32/h3,12-13,21,24,27-29,33-34H,1,4-11,14-20,22H2,2H3/t24-,27+,28-,29+,30-,31?/m0/s1.

What are the key properties of (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 465.72 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-(6-piperidin-1-ylhexyl)-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 11385771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).