4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one

C29H49NO2Si — CID 102387375

About 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one

4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one (PubChem CID 102387375) has the molecular formula C29H49NO2Si and a molecular weight of 471.80 g/mol. Its IUPAC name is 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one
• PubChem CID: 102387375
• Molecular Formula: C29H49NO2Si
• Molecular Weight: 471.80 g/mol
• Exact Mass: 471.35
• IUPAC Name: 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C4CNC(=O)C4)CC[C@@H]32)C1
• InChI: InChI=1S/C29H49NO2Si/c1-27(2,3)33(6,7)32-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19-16-26(31)30-18-19)29(24,5)15-13-25(22)28/h8,19,21-25H,9-18H2,1-7H3,(H,30,31)/t19?,21?,22-,23?,24-,25-,28-,29+/m0/s1
• InChIKey: WMSNRWFQJQWWDN-XNLQSIJMSA-N
• XLogP: 7.09
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.80
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one?

The IUPAC name of 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one (CID 102387375) is 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one.

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

The canonical SMILES for 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one is CC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C4CNC(=O)C4)CC[C@@H]32)C1.

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

The InChIKey is WMSNRWFQJQWWDN-XNLQSIJMSA-N. The full InChI is InChI=1S/C29H49NO2Si/c1-27(2,3)33(6,7)32-21-12-14-28(4)20(17-21)8-9-22-24-11-10-23(19-16-26(31)30-18-19)29(24,5)15-13-25(22)28/h8,19,21-25H,9-18H2,1-7H3,(H,30,31)/t19?,21?,22-,23?,24-,25-,28-,29+/m0/s1.

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

4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one has a molecular weight of 471.80 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8S,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrolidin-2-one is sourced from PubChem (CID 102387375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).