(8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

C27H44O5Si2 — CID 22296078

About (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde

(8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde (PubChem CID 22296078) has the molecular formula C27H44O5Si2 and a molecular weight of 504.82 g/mol. Its IUPAC name is (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
• PubChem CID: 22296078
• Molecular Formula: C27H44O5Si2
• Molecular Weight: 504.82 g/mol
• Exact Mass: 504.27
• IUPAC Name: (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
• SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C27H44O5Si2/c1-26-13-12-19(29)14-18(26)8-9-20-21-10-11-22(23(30)16-31-33(2,3)4)27(21,17-28)15-24(25(20)26)32-34(5,6)7/h14,17,20-22,24-25H,8-13,15-16H2,1-7H3/t20-,21-,22+,24-,25+,26-,27+/m0/s1
• InChIKey: DDYAHYQZUOUMOV-GXOJWBDYSA-N
• XLogP: 5.56
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.82
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?

The IUPAC name of (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde (CID 22296078) is (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde.

What is the SMILES notation for (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?

The canonical SMILES for (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(C=O)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12.

What is the InChIKey of (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?

The InChIKey is DDYAHYQZUOUMOV-GXOJWBDYSA-N. The full InChI is InChI=1S/C27H44O5Si2/c1-26-13-12-19(29)14-18(26)8-9-20-21-10-11-22(23(30)16-31-33(2,3)4)27(21,17-28)15-24(25(20)26)32-34(5,6)7/h14,17,20-22,24-25H,8-13,15-16H2,1-7H3/t20-,21-,22+,24-,25+,26-,27+/m0/s1.

What are the key properties of (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde?

(8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde has a molecular weight of 504.82 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11S,13R,14S,17S)-10-methyl-3-oxo-11-trimethylsilyloxy-17-(2-trimethylsilyloxyacetyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde is sourced from PubChem (CID 22296078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).