(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one

C40H65NO2Si — CID 162396895

About (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one (PubChem CID 162396895) has the molecular formula C40H65NO2Si and a molecular weight of 620.05 g/mol. Its IUPAC name is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one
• PubChem CID: 162396895
• Molecular Formula: C40H65NO2Si
• Molecular Weight: 620.05 g/mol
• Exact Mass: 619.48
• IUPAC Name: (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)C1CCCN1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C40H65NO2Si/c1-28(16-21-37(42)36-15-12-26-41(36)30-13-10-9-11-14-30)33-19-20-34-32-18-17-29-27-31(43-44(7,8)38(2,3)4)22-24-39(29,5)35(32)23-25-40(33,34)6/h9-11,13-14,28-29,31-36H,12,15-27H2,1-8H3/t28-,29-,31-,32+,33-,34+,35+,36?,39+,40-/m1/s1
• InChIKey: XPAKYEINCGZXNQ-NMJVIYCSSA-N
• XLogP: 10.69
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.05
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one (CID 162396895) is (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one is C[C@H](CCC(=O)C1CCCN1c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one?

The InChIKey is XPAKYEINCGZXNQ-NMJVIYCSSA-N. The full InChI is InChI=1S/C40H65NO2Si/c1-28(16-21-37(42)36-15-12-26-41(36)30-13-10-9-11-14-30)33-19-20-34-32-18-17-29-27-31(43-44(7,8)38(2,3)4)22-24-39(29,5)35(32)23-25-40(33,34)6/h9-11,13-14,28-29,31-36H,12,15-27H2,1-8H3/t28-,29-,31-,32+,33-,34+,35+,36?,39+,40-/m1/s1.

What are the key properties of (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one?

(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one has a molecular weight of 620.05 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(1-phenylpyrrolidin-2-yl)pentan-1-one is sourced from PubChem (CID 162396895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).