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

C26H46O2Si — CID 91749067

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

(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one (PubChem CID 91749067) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one.

Molecular Properties

• Compound Name: (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
• PubChem CID: 91749067
• Molecular Formula: C26H46O2Si
• Molecular Weight: 418.74 g/mol
• Exact Mass: 418.33
• IUPAC Name: (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one
• SMILES: CC1C[C@@H]2CCC3C4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CCC3[C@@]2(C)CC1=O
• InChI: InChI=1S/C26H46O2Si/c1-17-15-18-9-10-19-20-11-12-23(28-29(7,8)24(2,3)4)25(20,5)14-13-21(19)26(18,6)16-22(17)27/h17-21,23H,9-16H2,1-8H3/t17?,18-,19?,20?,21?,23-,25-,26-/m0/s1
• InChIKey: PYOFJWYFMHWUPH-RSQJQKTGSA-N
• XLogP: 7.23
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.74
LogP ≤ 5	7.23
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 (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one?

The IUPAC name of (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one (CID 91749067) is (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one.

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

The canonical SMILES for (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one is CC1C[C@@H]2CCC3C4CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CCC3[C@@]2(C)CC1=O.

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

The InChIKey is PYOFJWYFMHWUPH-RSQJQKTGSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-17-15-18-9-10-19-20-11-12-23(28-29(7,8)24(2,3)4)25(20,5)14-13-21(19)26(18,6)16-22(17)27/h17-21,23H,9-16H2,1-8H3/t17?,18-,19?,20?,21?,23-,25-,26-/m0/s1.

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

(5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one has a molecular weight of 418.74 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10S,13S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-one is sourced from PubChem (CID 91749067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).