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

C27H39NO2Si — CID 70793881

About 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-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-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (PubChem CID 70793881) has the molecular formula C27H39NO2Si and a molecular weight of 437.70 g/mol. Its IUPAC name is 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-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-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• PubChem CID: 70793881
• Molecular Formula: C27H39NO2Si
• Molecular Weight: 437.70 g/mol
• Exact Mass: 437.28
• IUPAC Name: 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile
• SMILES: COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@]2(C)C(=CC#N)CCC12
• InChI: InChI=1S/C27H39NO2Si/c1-26(2,3)31(6,7)30-25-16-18-8-10-21-20(22(18)17-24(25)29-5)12-14-27(4)19(13-15-28)9-11-23(21)27/h13,16-17,20-21,23H,8-12,14H2,1-7H3/t20?,21?,23?,27-/m1/s1
• InChIKey: UKMRVNVCPHIMIO-ISINKVRMSA-N
• XLogP: 7.39
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.70
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-2-methoxy-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-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile (CID 70793881) is 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-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-2-methoxy-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-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is COc1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@]2(C)C(=CC#N)CCC12.

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

The InChIKey is UKMRVNVCPHIMIO-ISINKVRMSA-N. The full InChI is InChI=1S/C27H39NO2Si/c1-26(2,3)31(6,7)30-25-16-18-8-10-21-20(22(18)17-24(25)29-5)12-14-27(4)19(13-15-28)9-11-23(21)27/h13,16-17,20-21,23H,8-12,14H2,1-7H3/t20?,21?,23?,27-/m1/s1.

What are the key properties of 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-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-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile has a molecular weight of 437.70 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile is sourced from PubChem (CID 70793881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).