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

C26H37NOSi — CID 70793879

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

2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (PubChem CID 70793879) has the molecular formula C26H37NOSi and a molecular weight of 407.67 g/mol. Its IUPAC name is 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile.

Molecular Properties

• Compound Name: 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• PubChem CID: 70793879
• Molecular Formula: C26H37NOSi
• Molecular Weight: 407.67 g/mol
• Exact Mass: 407.26
• IUPAC Name: 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=CC#N)CCC12
• InChI: InChI=1S/C26H37NOSi/c1-25(2,3)29(5,6)28-20-9-11-21-18(17-20)7-10-23-22(21)13-15-26(4)19(14-16-27)8-12-24(23)26/h9,11,14,17,22-24H,7-8,10,12-13,15H2,1-6H3/t22?,23?,24?,26-/m1/s1
• InChIKey: YKQIHVCGUXQNGX-KHYUUSJJSA-N
• XLogP: 7.38
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.67
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile?

The IUPAC name of 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (CID 70793879) is 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile.

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

The canonical SMILES for 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=CC#N)CCC12.

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

The InChIKey is YKQIHVCGUXQNGX-KHYUUSJJSA-N. The full InChI is InChI=1S/C26H37NOSi/c1-25(2,3)29(5,6)28-20-9-11-21-18(17-20)7-10-23-22(21)13-15-26(4)19(14-16-27)8-12-24(23)26/h9,11,14,17,22-24H,7-8,10,12-13,15H2,1-6H3/t22?,23?,24?,26-/m1/s1.

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

2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile has a molecular weight of 407.67 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is sourced from PubChem (CID 70793879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).