(8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C28H42O2Si — CID 22295556

About (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 22295556) has the molecular formula C28H42O2Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 22295556
• Molecular Formula: C28H42O2Si
• Molecular Weight: 438.73 g/mol
• Exact Mass: 438.30
• IUPAC Name: (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCC(O[Si](C)(C)Cc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
• InChI: InChI=1S/C28H42O2Si/c1-27-16-14-22(30-31(3,4)19-20-8-6-5-7-9-20)18-21(27)10-11-23-24-12-13-26(29)28(24,2)17-15-25(23)27/h5-9,21-25H,10-19H2,1-4H3/t21?,22?,23-,24-,25-,27-,28-/m0/s1
• InChIKey: RZJGUBYBYUUYFY-OSSGYDHFSA-N
• XLogP: 6.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.73
LogP ≤ 5	6.97
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 (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 22295556) is (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCC(O[Si](C)(C)Cc3ccccc3)CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.

What is the InChIKey of (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is RZJGUBYBYUUYFY-OSSGYDHFSA-N. The full InChI is InChI=1S/C28H42O2Si/c1-27-16-14-22(30-31(3,4)19-20-8-6-5-7-9-20)18-21(27)10-11-23-24-12-13-26(29)28(24,2)17-15-25(23)27/h5-9,21-25H,10-19H2,1-4H3/t21?,22?,23-,24-,25-,27-,28-/m0/s1.

What are the key properties of (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?

(8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 438.73 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S)-3-[benzyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22295556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).