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

C26H44O3Si — CID 90741491

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

[(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 90741491) has the molecular formula C26H44O3Si and a molecular weight of 432.72 g/mol. Its IUPAC name is [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 90741491
• Molecular Formula: C26H44O3Si
• Molecular Weight: 432.72 g/mol
• Exact Mass: 432.31
• IUPAC Name: [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C
• InChI: InChI=1S/C26H44O3Si/c1-17(27)28-24-13-12-23-22-10-8-18-16-19(29-30(6,7)25(2,3)4)9-11-20(18)21(22)14-15-26(23,24)5/h8,19-24H,9-16H2,1-7H3/t19-,20?,21?,22?,23?,24-,26-/m0/s1
• InChIKey: RRYCQKUNOLXOAP-HEASEPIISA-N
• XLogP: 6.88
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.72
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 90741491) is [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CCC2C3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CCC4C3CC[C@@]21C.

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

The InChIKey is RRYCQKUNOLXOAP-HEASEPIISA-N. The full InChI is InChI=1S/C26H44O3Si/c1-17(27)28-24-13-12-23-22-10-8-18-16-19(29-30(6,7)25(2,3)4)9-11-20(18)21(22)14-15-26(23,24)5/h8,19-24H,9-16H2,1-7H3/t19-,20?,21?,22?,23?,24-,26-/m0/s1.

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

[(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 432.72 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 90741491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).