[(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate

C25H30ClFO5S — CID 57165487

About [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate

[(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate (PubChem CID 57165487) has the molecular formula C25H30ClFO5S and a molecular weight of 497.03 g/mol. Its IUPAC name is [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate
• PubChem CID: 57165487
• Molecular Formula: C25H30ClFO5S
• Molecular Weight: 497.03 g/mol
• Exact Mass: 496.15
• IUPAC Name: [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate
• SMILES: C[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC(=COC(=O)CC(O)C(=O)SCCl)C2
• InChI: InChI=1S/C25H30ClFO5S/c1-23-7-8-25(27)18(4-3-16-10-17(28)5-6-24(16,25)2)19(23)9-15(12-23)13-32-21(30)11-20(29)22(31)33-14-26/h5-6,10,13,18-20,29H,3-4,7-9,11-12,14H2,1-2H3/t18-,19-,20?,23+,24-,25+/m0/s1
• InChIKey: NSUCOJHMMHXJNG-WSHFASGRSA-N
• XLogP: 5.02
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.03
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate?

The IUPAC name of [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate (CID 57165487) is [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate.

What is the SMILES notation for [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate?

The canonical SMILES for [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate is C[C@]12CC[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC(=COC(=O)CC(O)C(=O)SCCl)C2.

What is the InChIKey of [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate?

The InChIKey is NSUCOJHMMHXJNG-WSHFASGRSA-N. The full InChI is InChI=1S/C25H30ClFO5S/c1-23-7-8-25(27)18(4-3-16-10-17(28)5-6-24(16,25)2)19(23)9-15(12-23)13-32-21(30)11-20(29)22(31)33-14-26/h5-6,10,13,18-20,29H,3-4,7-9,11-12,14H2,1-2H3/t18-,19-,20?,23+,24-,25+/m0/s1.

What are the key properties of [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate?

[(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate has a molecular weight of 497.03 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13R,14S)-9-fluoro-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,17-octahydrocyclopenta[a]phenanthren-16-ylidene]methyl 4-(chloromethylsulfanyl)-3-hydroxy-4-oxobutanoate is sourced from PubChem (CID 57165487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).