(8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile

C25H37NO4Si — CID 25095574

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

(8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 25095574) has the molecular formula C25H37NO4Si and a molecular weight of 443.66 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 25095574
• Molecular Formula: C25H37NO4Si
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.25
• IUPAC Name: (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile
• SMILES: COCOc1cc2c(cc1OC)[C@H]1CC[C@@]3(C)[C@@H](CC[C@]3(C#N)O[Si](C)(C)C)[C@@H]1CC2
• InChI: InChI=1S/C25H37NO4Si/c1-24-11-9-18-19(21(24)10-12-25(24,15-26)30-31(4,5)6)8-7-17-13-23(29-16-27-2)22(28-3)14-20(17)18/h13-14,18-19,21H,7-12,16H2,1-6H3/t18-,19+,21-,24-,25+/m0/s1
• InChIKey: DITWRAYEWSOPLH-WICNZQTKSA-N
• XLogP: 5.65
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile (CID 25095574) is (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile.

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

The canonical SMILES for (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile is COCOc1cc2c(cc1OC)[C@H]1CC[C@@]3(C)[C@@H](CC[C@]3(C#N)O[Si](C)(C)C)[C@@H]1CC2.

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

The InChIKey is DITWRAYEWSOPLH-WICNZQTKSA-N. The full InChI is InChI=1S/C25H37NO4Si/c1-24-11-9-18-19(21(24)10-12-25(24,15-26)30-31(4,5)6)8-7-17-13-23(29-16-27-2)22(28-3)14-20(17)18/h13-14,18-19,21H,7-12,16H2,1-6H3/t18-,19+,21-,24-,25+/m0/s1.

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

(8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 443.66 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-2-methoxy-3-(methoxymethoxy)-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 25095574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).