(8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H27BrF2O6S — CID 91241891

About (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 91241891) has the molecular formula C26H27BrF2O6S and a molecular weight of 585.46 g/mol. Its IUPAC name is (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 91241891
• Molecular Formula: C26H27BrF2O6S
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.07
• IUPAC Name: (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccc(Br)o1)C(=O)S
• InChI: InChI=1S/C26H27BrF2O6S/c1-12-8-14-15-10-17(28)16-9-13(30)6-7-23(16,2)25(15,29)19(31)11-24(14,3)26(12,22(33)36)35-21(32)18-4-5-20(27)34-18/h4-7,9,12,14-15,17,19,31H,8,10-11H2,1-3H3,(H,33,36)/t12?,14-,15-,17?,19?,23-,24-,25?,26?/m0/s1
• InChIKey: KUGXUBNKSRDRTG-GDIKJXRFSA-N
• XLogP: 4.96
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 91241891) is (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccc(Br)o1)C(=O)S.

What is the InChIKey of (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is KUGXUBNKSRDRTG-GDIKJXRFSA-N. The full InChI is InChI=1S/C26H27BrF2O6S/c1-12-8-14-15-10-17(28)16-9-13(30)6-7-23(16,2)25(15,29)19(31)11-24(14,3)26(12,22(33)36)35-21(32)18-4-5-20(27)34-18/h4-7,9,12,14-15,17,19,31H,8,10-11H2,1-3H3,(H,33,36)/t12?,14-,15-,17?,19?,23-,24-,25?,26?/m0/s1.

What are the key properties of (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

(8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 585.46 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10S,13S,14S)-17-(5-bromofuran-2-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 91241891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).