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

C24H35NO4Si — CID 20845845

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

[(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 20845845) has the molecular formula C24H35NO4Si and a molecular weight of 429.63 g/mol. Its IUPAC name is [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 20845845
• Molecular Formula: C24H35NO4Si
• Molecular Weight: 429.63 g/mol
• Exact Mass: 429.23
• IUPAC Name: [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CO/N=C1\CC[C@@]2(O[Si](C)(C)C)[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C24H35NO4Si/c1-16(26)28-18-8-9-19-17(15-18)7-10-21-20(19)11-13-23(2)22(25-27-3)12-14-24(21,23)29-30(4,5)6/h8-9,15,20-21H,7,10-14H2,1-6H3/b25-22+/t20-,21-,23-,24-/m1/s1
• InChIKey: LEDLOBXETAOOPL-KAYMEBBBSA-N
• XLogP: 5.44
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 20845845) is [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is CO/N=C1\CC[C@@]2(O[Si](C)(C)C)[C@@H]3CCc4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C.

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

The InChIKey is LEDLOBXETAOOPL-KAYMEBBBSA-N. The full InChI is InChI=1S/C24H35NO4Si/c1-16(26)28-18-8-9-19-17(15-18)7-10-21-20(19)11-13-23(2)22(25-27-3)12-14-24(21,23)29-30(4,5)6/h8-9,15,20-21H,7,10-14H2,1-6H3/b25-22+/t20-,21-,23-,24-/m1/s1.

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

[(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 429.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 20845845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).