(9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C28H37F3O3 — CID 69105153

About (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 69105153) has the molecular formula C28H37F3O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 69105153
• Molecular Formula: C28H37F3O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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](CCCCC[C@@H](O)C(F)=C(F)F)C[C@]1(C)[C@@H](O)CC[C@@H]21
• InChI: InChI=1S/C28H37F3O3/c1-3-28-14-13-17-15-19(32)9-10-20(17)24(28)18(16-27(2)22(28)11-12-23(27)34)7-5-4-6-8-21(33)25(29)26(30)31/h3,9-10,15,18,21-24,32-34H,1,4-8,11-14,16H2,2H3/t18-,21+,22+,23-,24+,27-,28?/m0/s1
• InChIKey: QTDPPRYQNIHXLL-VERLJVSFSA-N
• XLogP: 6.78
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 69105153) is (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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](CCCCC[C@@H](O)C(F)=C(F)F)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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is QTDPPRYQNIHXLL-VERLJVSFSA-N. The full InChI is InChI=1S/C28H37F3O3/c1-3-28-14-13-17-15-19(32)9-10-20(17)24(28)18(16-27(2)22(28)11-12-23(27)34)7-5-4-6-8-21(33)25(29)26(30)31/h3,9-10,15,18,21-24,32-34H,1,4-8,11-14,16H2,2H3/t18-,21+,22+,23-,24+,27-,28?/m0/s1.

What are the key properties of (9S,11S,13S,14S,17S)-8-ethenyl-13-methyl-11-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 478.60 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 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-[(6R)-7,8,8-trifluoro-6-hydroxyoct-7-enyl]-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 69105153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).