6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

C28H35N3O5S — CID 168983051

About 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate

6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 168983051) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 168983051
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
• SMILES: NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2C(=O)OC2CCC3C2CCC2C4C=CCC=C4CCC23)cn1
• InChI: InChI=1S/C28H35N3O5S/c29-37(34,35)26-14-8-18(16-30-26)27(32)31-15-3-6-24(31)28(33)36-25-13-12-22-21-9-7-17-4-1-2-5-19(17)20(21)10-11-23(22)25/h2,4-5,8,14,16,19-25H,1,3,6-7,9-13,15H2,(H2,29,34,35)/t19?,20?,21?,22?,23?,24-,25?/m1/s1
• InChIKey: OWHYLBORXHTIGB-KUZBWMJKSA-N
• XLogP: 3.59
• TPSA: 119.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 168983051) is 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is NS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2C(=O)OC2CCC3C2CCC2C4C=CCC=C4CCC23)cn1.

What is the InChIKey of 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is OWHYLBORXHTIGB-KUZBWMJKSA-N. The full InChI is InChI=1S/C28H35N3O5S/c29-37(34,35)26-14-8-18(16-30-26)27(32)31-15-3-6-24(31)28(33)36-25-13-12-22-21-9-7-17-4-1-2-5-19(17)20(21)10-11-23(22)25/h2,4-5,8,14,16,19-25H,1,3,6-7,9-13,15H2,(H2,29,34,35)/t19?,20?,21?,22?,23?,24-,25?/m1/s1.

What are the key properties of 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate?

6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl (2R)-1-(6-sulfamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 168983051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).