(8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione

C24H36O2S — CID 15929051

About (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione

(8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione (PubChem CID 15929051) has the molecular formula C24H36O2S and a molecular weight of 388.62 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione
• PubChem CID: 15929051
• Molecular Formula: C24H36O2S
• Molecular Weight: 388.62 g/mol
• Exact Mass: 388.24
• IUPAC Name: (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione
• SMILES: CCOCC(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=S)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H36O2S/c1-5-25-15-16(2)26-22-9-8-20-19-7-6-17-14-18(27)10-12-23(17,3)21(19)11-13-24(20,22)4/h10,12,14,16,19-22H,5-9,11,13,15H2,1-4H3/t16?,19-,20-,21-,22-,23-,24-/m0/s1
• InChIKey: HGIAJXZLDSAGMT-BLQAJSBSSA-N
• XLogP: 5.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione?

The IUPAC name of (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione (CID 15929051) is (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione.

What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione?

The canonical SMILES for (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione is CCOCC(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=S)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione?

The InChIKey is HGIAJXZLDSAGMT-BLQAJSBSSA-N. The full InChI is InChI=1S/C24H36O2S/c1-5-25-15-16(2)26-22-9-8-20-19-7-6-17-14-18(27)10-12-23(17,3)21(19)11-13-24(20,22)4/h10,12,14,16,19-22H,5-9,11,13,15H2,1-4H3/t16?,19-,20-,21-,22-,23-,24-/m0/s1.

What are the key properties of (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione?

(8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione has a molecular weight of 388.62 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17S)-17-(1-ethoxypropan-2-yloxy)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-thione is sourced from PubChem (CID 15929051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).