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

C29H40N2OSi — CID 91420796

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

2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile (PubChem CID 91420796) has the molecular formula C29H40N2OSi and a molecular weight of 460.74 g/mol. Its IUPAC name is 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 91420796
• Molecular Formula: C29H40N2OSi
• Molecular Weight: 460.74 g/mol
• Exact Mass: 460.29
• IUPAC Name: 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)c(CC)cc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H40N2OSi/c1-9-19-16-23-20(17-27(19)32-33(7,8)28(2,3)4)10-11-22-21(23)14-15-29(5)24(22)12-13-25(29)26(18-30)31-6/h16-17,21-22,24H,9-15H2,1-5,7-8H3/t21-,22+,24-,29-/m0/s1
• InChIKey: OILSTNWAODORIO-JJYHCBOZSA-N
• XLogP: 8.19
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.74
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile (CID 91420796) is 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile.

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

The canonical SMILES for 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1CC[C@H]2[C@@H]3CCc4cc(O[Si](C)(C)C(C)(C)C)c(CC)cc4[C@H]3CC[C@]12C.

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

The InChIKey is OILSTNWAODORIO-JJYHCBOZSA-N. The full InChI is InChI=1S/C29H40N2OSi/c1-9-19-16-23-20(17-27(19)32-33(7,8)28(2,3)4)10-11-22-21(23)14-15-29(5)24(22)12-13-25(29)26(18-30)31-6/h16-17,21-22,24H,9-15H2,1-5,7-8H3/t21-,22+,24-,29-/m0/s1.

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

2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile has a molecular weight of 460.74 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 91420796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).