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

C30H43NO6S2Si — CID 16718764

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

[(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate (PubChem CID 16718764) has the molecular formula C30H43NO6S2Si and a molecular weight of 605.90 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate
• PubChem CID: 16718764
• Molecular Formula: C30H43NO6S2Si
• Molecular Weight: 605.90 g/mol
• Exact Mass: 605.23
• IUPAC Name: [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC[C@@H]12
• InChI: InChI=1S/C30H43NO6S2Si/c1-29(2,3)40(5,6)37-21-11-13-24-20(18-21)10-12-26-25(24)16-17-30(4)27(26)14-15-28(30)36-39(34,35)23-9-7-8-22(19-23)38(31,32)33/h7-9,11,13,18-19,25-28H,10,12,14-17H2,1-6H3,(H2,31,32,33)/t25-,26-,27+,28+,30+/m1/s1
• InChIKey: BIMUHNQIWIDNED-BOJCFLQHSA-N
• XLogP: 6.35
• TPSA: 112.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.90
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate (CID 16718764) is [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate.

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

The canonical SMILES for [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c3cccc(S(N)(=O)=O)c3)CC[C@@H]12.

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

The InChIKey is BIMUHNQIWIDNED-BOJCFLQHSA-N. The full InChI is InChI=1S/C30H43NO6S2Si/c1-29(2,3)40(5,6)37-21-11-13-24-20(18-21)10-12-26-25(24)16-17-30(4)27(26)14-15-28(30)36-39(34,35)23-9-7-8-22(19-23)38(31,32)33/h7-9,11,13,18-19,25-28H,10,12,14-17H2,1-6H3,(H2,31,32,33)/t25-,26-,27+,28+,30+/m1/s1.

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

[(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate has a molecular weight of 605.90 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzenesulfonate is sourced from PubChem (CID 16718764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).