(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C23H37FO3Si — CID 6429868

About (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6429868) has the molecular formula C23H37FO3Si and a molecular weight of 408.63 g/mol. Its IUPAC name is (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 6429868
• Molecular Formula: C23H37FO3Si
• Molecular Weight: 408.63 g/mol
• Exact Mass: 408.25
• IUPAC Name: (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC12CCC(=O)C=C1CCC1C3CC[C@@](C)(O[Si](C)(C)C)C3(C)CC(O)[C@@]12F
• InChI: InChI=1S/C23H37FO3Si/c1-20-11-9-16(25)13-15(20)7-8-18-17-10-12-22(3,27-28(4,5)6)21(17,2)14-19(26)23(18,20)24/h13,17-19,26H,7-12,14H2,1-6H3/t17?,18?,19?,20?,21?,22-,23+/m1/s1
• InChIKey: NVWIQTIACUKQCC-CQCOEVKHSA-N
• XLogP: 5.19
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
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 (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 6429868) is (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1CCC1C3CC[C@@](C)(O[Si](C)(C)C)C3(C)CC(O)[C@@]12F.

What is the InChIKey of (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NVWIQTIACUKQCC-CQCOEVKHSA-N. The full InChI is InChI=1S/C23H37FO3Si/c1-20-11-9-16(25)13-15(20)7-8-18-17-10-12-22(3,27-28(4,5)6)21(17,2)14-19(26)23(18,20)24/h13,17-19,26H,7-12,14H2,1-6H3/t17?,18?,19?,20?,21?,22-,23+/m1/s1.

What are the key properties of (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 408.63 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 6429868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).