(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C22H38O2 — CID 163574002

About (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 163574002) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 163574002
• Molecular Formula: C22H38O2
• Molecular Weight: 334.54 g/mol
• Exact Mass: 334.29
• IUPAC Name: (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CCC4[C@H]3CC[C@]12C
• InChI: InChI=1S/C22H38O2/c1-5-16-7-9-20-19-8-6-15-14-22(23-3,24-4)13-11-17(15)18(19)10-12-21(16,20)2/h15-20H,5-14H2,1-4H3/t15-,16-,17?,18+,19+,20-,21+/m0/s1
• InChIKey: GBVISFXLBIQIKT-UHLXKOGOSA-N
• XLogP: 5.65
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.54
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 163574002) is (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC)(OC)CCC4[C@H]3CC[C@]12C.

What is the InChIKey of (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is GBVISFXLBIQIKT-UHLXKOGOSA-N. The full InChI is InChI=1S/C22H38O2/c1-5-16-7-9-20-19-8-6-15-14-22(23-3,24-4)13-11-17(15)18(19)10-12-21(16,20)2/h15-20H,5-14H2,1-4H3/t15-,16-,17?,18+,19+,20-,21+/m0/s1.

What are the key properties of (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 334.54 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 163574002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).