(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione

C27H32OS — CID 46197573

About (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione

(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione (PubChem CID 46197573) has the molecular formula C27H32OS and a molecular weight of 404.62 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
• PubChem CID: 46197573
• Molecular Formula: C27H32OS
• Molecular Weight: 404.62 g/mol
• Exact Mass: 404.22
• IUPAC Name: (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
• SMILES: CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=S)CC[C@@H]12
• InChI: InChI=1S/C27H32OS/c1-3-19-15-23-20(16-25(19)28-17-18-7-5-4-6-8-18)9-10-22-21(23)13-14-27(2)24(22)11-12-26(27)29/h4-8,15-16,21-22,24H,3,9-14,17H2,1-2H3/t21-,22+,24-,27-/m0/s1
• InChIKey: RAQVQDSVRDDBQY-FVJFVQOASA-N
• XLogP: 7.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.62
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione?

The IUPAC name of (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione (CID 46197573) is (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione.

What is the SMILES notation for (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione?

The canonical SMILES for (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione is CCc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=S)CC[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione?

The InChIKey is RAQVQDSVRDDBQY-FVJFVQOASA-N. The full InChI is InChI=1S/C27H32OS/c1-3-19-15-23-20(16-25(19)28-17-18-7-5-4-6-8-18)9-10-22-21(23)13-14-27(2)24(22)11-12-26(27)29/h4-8,15-16,21-22,24H,3,9-14,17H2,1-2H3/t21-,22+,24-,27-/m0/s1.

What are the key properties of (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione?

(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione has a molecular weight of 404.62 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione is sourced from PubChem (CID 46197573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).