tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C26H40O2Si — CID 11395832

About tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 11395832) has the molecular formula C26H40O2Si and a molecular weight of 412.69 g/mol. Its IUPAC name is tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
• PubChem CID: 11395832
• Molecular Formula: C26H40O2Si
• Molecular Weight: 412.69 g/mol
• Exact Mass: 412.28
• IUPAC Name: tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
• SMILES: COc1ccc2c(c1)C=C(C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C26H40O2Si/c1-17-15-18-16-19(27-6)9-10-20(18)21-13-14-26(5)22(24(17)21)11-12-23(26)28-29(7,8)25(2,3)4/h9-10,15-16,21-24H,11-14H2,1-8H3/t21-,22+,23+,24-,26+/m1/s1
• InChIKey: CXGJHAFAUMBHEJ-XPICPDFBSA-N
• XLogP: 7.41
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.69
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The IUPAC name of tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 11395832) is tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is COc1ccc2c(c1)C=C(C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.

What is the InChIKey of tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

The InChIKey is CXGJHAFAUMBHEJ-XPICPDFBSA-N. The full InChI is InChI=1S/C26H40O2Si/c1-17-15-18-16-19(27-6)9-10-20(18)21-13-14-26(5)22(24(17)21)11-12-23(26)28-29(7,8)25(2,3)4/h9-10,15-16,21-24H,11-14H2,1-8H3/t21-,22+,23+,24-,26+/m1/s1.

What are the key properties of tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?

tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 412.69 g/mol, XLogP of 7.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[(8R,9S,13S,14S,17S)-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 11395832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).