ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate

C28H42O3Si — CID 18346599

About ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate

ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate (PubChem CID 18346599) has the molecular formula C28H42O3Si and a molecular weight of 454.73 g/mol. Its IUPAC name is ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
• PubChem CID: 18346599
• Molecular Formula: C28H42O3Si
• Molecular Weight: 454.73 g/mol
• Exact Mass: 454.29
• IUPAC Name: ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate
• SMILES: CCOC(=O)/C=C1/CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CCC12C
• InChI: InChI=1S/C28H42O3Si/c1-8-30-26(29)18-20-10-14-25-24-12-9-19-17-21(31-32(6,7)27(2,3)4)11-13-22(19)23(24)15-16-28(20,25)5/h11,13,17-18,23-25H,8-10,12,14-16H2,1-7H3/b20-18-
• InChIKey: FNKWUVFDINQFAZ-ZZEZOPTASA-N
• XLogP: 7.42
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.73
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate?

The IUPAC name of ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate (CID 18346599) is ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate.

What is the SMILES notation for ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate?

The canonical SMILES for ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate is CCOC(=O)/C=C1/CCC2C3CCc4cc(O[Si](C)(C)C(C)(C)C)ccc4C3CCC12C.

What is the InChIKey of ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate?

The InChIKey is FNKWUVFDINQFAZ-ZZEZOPTASA-N. The full InChI is InChI=1S/C28H42O3Si/c1-8-30-26(29)18-20-10-14-25-24-12-9-19-17-21(31-32(6,7)27(2,3)4)11-13-22(19)23(24)15-16-28(20,25)5/h11,13,17-18,23-25H,8-10,12,14-16H2,1-7H3/b20-18-.

What are the key properties of ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate?

ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate has a molecular weight of 454.73 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetate is sourced from PubChem (CID 18346599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).