[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate

C30H44N2O5SSi — CID 69331986

About [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate

[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate (PubChem CID 69331986) has the molecular formula C30H44N2O5SSi and a molecular weight of 572.84 g/mol. Its IUPAC name is [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate
• PubChem CID: 69331986
• Molecular Formula: C30H44N2O5SSi
• Molecular Weight: 572.84 g/mol
• Exact Mass: 572.27
• IUPAC Name: [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate
• SMILES: Cn1c(C(=O)O[C@H]2CCC3C4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5C4CC[C@@]32C)ccc1S(N)(=O)=O
• InChI: InChI=1S/C30H44N2O5SSi/c1-29(2,3)39(6,7)37-20-9-11-21-19(18-20)8-10-23-22(21)16-17-30(4)24(23)12-14-26(30)36-28(33)25-13-15-27(32(25)5)38(31,34)35/h9,11,13,15,18,22-24,26H,8,10,12,14,16-17H2,1-7H3,(H2,31,34,35)/t22?,23?,24?,26-,30-/m0/s1
• InChIKey: LIKKAQDBTSZICN-AQXXYXHQSA-N
• XLogP: 6.14
• TPSA: 100.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.84
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate?

The IUPAC name of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate (CID 69331986) is [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate.

What is the SMILES notation for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate?

The canonical SMILES for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate is Cn1c(C(=O)O[C@H]2CCC3C4CCc5cc(O[Si](C)(C)C(C)(C)C)ccc5C4CC[C@@]32C)ccc1S(N)(=O)=O.

What is the InChIKey of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate?

The InChIKey is LIKKAQDBTSZICN-AQXXYXHQSA-N. The full InChI is InChI=1S/C30H44N2O5SSi/c1-29(2,3)39(6,7)37-20-9-11-21-19(18-20)8-10-23-22(21)16-17-30(4)24(23)12-14-26(30)36-28(33)25-13-15-27(32(25)5)38(31,34)35/h9,11,13,15,18,22-24,26H,8,10,12,14,16-17H2,1-7H3,(H2,31,34,35)/t22?,23?,24?,26-,30-/m0/s1.

What are the key properties of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate?

[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate has a molecular weight of 572.84 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-5-sulfamoylpyrrole-2-carboxylate is sourced from PubChem (CID 69331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).