(9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol

C26H45FO3Si2 — CID 6429901

About (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol

(9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol (PubChem CID 6429901) has the molecular formula C26H45FO3Si2 and a molecular weight of 480.81 g/mol. Its IUPAC name is (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol.

Molecular Properties

• Compound Name: (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol
• PubChem CID: 6429901
• Molecular Formula: C26H45FO3Si2
• Molecular Weight: 480.81 g/mol
• Exact Mass: 480.29
• IUPAC Name: (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol
• SMILES: CC12CCC(O[Si](C)(C)C)=CC1=CCC1C3CC[C@](C)(O[Si](C)(C)C)C3(C)CC(O)[C@@]12F
• InChI: InChI=1S/C26H45FO3Si2/c1-23-14-12-19(29-31(4,5)6)16-18(23)10-11-21-20-13-15-25(3,30-32(7,8)9)24(20,2)17-22(28)26(21,23)27/h10,16,20-22,28H,11-15,17H2,1-9H3/t20?,21?,22?,23?,24?,25-,26-/m0/s1
• InChIKey: LMVRJTOISYYBGX-ZKTXFCCKSA-N
• XLogP: 6.97
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.81
LogP ≤ 5	6.97
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,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol?

The IUPAC name of (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol (CID 6429901) is (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol.

What is the SMILES notation for (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol?

The canonical SMILES for (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol is CC12CCC(O[Si](C)(C)C)=CC1=CCC1C3CC[C@](C)(O[Si](C)(C)C)C3(C)CC(O)[C@@]12F.

What is the InChIKey of (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol?

The InChIKey is LMVRJTOISYYBGX-ZKTXFCCKSA-N. The full InChI is InChI=1S/C26H45FO3Si2/c1-23-14-12-19(29-31(4,5)6)16-18(23)10-11-21-20-13-15-25(3,30-32(7,8)9)24(20,2)17-22(28)26(21,23)27/h10,16,20-22,28H,11-15,17H2,1-9H3/t20?,21?,22?,23?,24?,25-,26-/m0/s1.

What are the key properties of (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol?

(9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol has a molecular weight of 480.81 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,17S)-9-fluoro-10,13,17-trimethyl-3,17-bis(trimethylsilyloxy)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 6429901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).