2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide

C34H50FNO2 — CID 169088793

About 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide

2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide (PubChem CID 169088793) has the molecular formula C34H50FNO2 and a molecular weight of 523.78 g/mol. Its IUPAC name is 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
• PubChem CID: 169088793
• Molecular Formula: C34H50FNO2
• Molecular Weight: 523.78 g/mol
• Exact Mass: 523.38
• IUPAC Name: 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide
• SMILES: C[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
• InChI: InChI=1S/C34H50FNO2/c1-22(17-21-36(7)30(38)23-10-8-9-11-27(23)35)24-14-19-34(6)26-12-13-28-31(2,3)29(37)16-18-32(28,4)25(26)15-20-33(24,34)5/h8-11,22,24,28-29,37H,12-21H2,1-7H3/t22-,24-,28+,29+,32-,33-,34+/m1/s1
• InChIKey: PBKIALAVQLIXSK-UNYKEPPRSA-N
• XLogP: 8.03
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.78
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?

The IUPAC name of 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide (CID 169088793) is 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide.

What is the SMILES notation for 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?

The canonical SMILES for 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide is C[C@H](CCN(C)C(=O)c1ccccc1F)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3.

What is the InChIKey of 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?

The InChIKey is PBKIALAVQLIXSK-UNYKEPPRSA-N. The full InChI is InChI=1S/C34H50FNO2/c1-22(17-21-36(7)30(38)23-10-8-9-11-27(23)35)24-14-19-34(6)26-12-13-28-31(2,3)29(37)16-18-32(28,4)25(26)15-20-33(24,34)5/h8-11,22,24,28-29,37H,12-21H2,1-7H3/t22-,24-,28+,29+,32-,33-,34+/m1/s1.

What are the key properties of 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide?

2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide has a molecular weight of 523.78 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(3R)-3-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 169088793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).