[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C25H36O5Si — CID 22296768

About [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 22296768) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 22296768
• Molecular Formula: C25H36O5Si
• Molecular Weight: 444.64 g/mol
• Exact Mass: 444.23
• IUPAC Name: [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC(O[Si](C)(C)C)[C@@H]12
• InChI: InChI=1S/C25H36O5Si/c1-15(26)28-18-8-10-19-17(13-18)7-9-21-20(19)11-12-25(3)23(29-16(2)27)14-22(24(21)25)30-31(4,5)6/h8,10,13,20-24H,7,9,11-12,14H2,1-6H3/t20-,21-,22?,23?,24-,25-/m1/s1
• InChIKey: QYFDFOVDTRTIFL-MBIFJBEQSA-N
• XLogP: 5.23
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.64
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 22296768) is [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(OC(C)=O)CC(O[Si](C)(C)C)[C@@H]12.

What is the InChIKey of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is QYFDFOVDTRTIFL-MBIFJBEQSA-N. The full InChI is InChI=1S/C25H36O5Si/c1-15(26)28-18-8-10-19-17(13-18)7-9-21-20(19)11-12-25(3)23(29-16(2)27)14-22(24(21)25)30-31(4,5)6/h8,10,13,20-24H,7,9,11-12,14H2,1-6H3/t20-,21-,22?,23?,24-,25-/m1/s1.

What are the key properties of [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate?

[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 444.64 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 22296768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).