2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol

C23H35FO — CID 54596787

About 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol

2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol (PubChem CID 54596787) has the molecular formula C23H35FO and a molecular weight of 346.53 g/mol. Its IUPAC name is 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol.

Molecular Properties

• Compound Name: 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
• PubChem CID: 54596787
• Molecular Formula: C23H35FO
• Molecular Weight: 346.53 g/mol
• Exact Mass: 346.27
• IUPAC Name: 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
• SMILES: C#CC(C)(O)[C@H]1CCC2C3CC[C@H]4C[C@@H](F)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C23H35FO/c1-5-23(4,25)20-9-8-18-17-7-6-15-14-16(24)10-12-21(15,2)19(17)11-13-22(18,20)3/h1,15-20,25H,6-14H2,2-4H3/t15-,16-,17?,18?,19?,20-,21-,22-,23?/m0/s1
• InChIKey: DDMKDMNKGJIDCL-YQZHSWOOSA-N
• XLogP: 5.37
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The IUPAC name of 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol (CID 54596787) is 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol.

What is the SMILES notation for 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The canonical SMILES for 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol is C#CC(C)(O)[C@H]1CCC2C3CC[C@H]4C[C@@H](F)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

The InChIKey is DDMKDMNKGJIDCL-YQZHSWOOSA-N. The full InChI is InChI=1S/C23H35FO/c1-5-23(4,25)20-9-8-18-17-7-6-15-14-16(24)10-12-21(15,2)19(17)11-13-22(18,20)3/h1,15-20,25H,6-14H2,2-4H3/t15-,16-,17?,18?,19?,20-,21-,22-,23?/m0/s1.

What are the key properties of 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol?

2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol has a molecular weight of 346.53 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5S,10S,13S,17S)-3-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol is sourced from PubChem (CID 54596787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).