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

C27H30F2O6S — CID 90812489

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

(8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 90812489) has the molecular formula C27H30F2O6S and a molecular weight of 520.59 g/mol. Its IUPAC name is (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 90812489
• Molecular Formula: C27H30F2O6S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.17
• IUPAC Name: (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: Cc1ccoc1C(=O)OC1(C(=O)S)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@@]21C
• InChI: InChI=1S/C27H30F2O6S/c1-13-6-8-34-21(13)22(32)35-27(23(33)36)14(2)9-16-17-11-19(28)18-10-15(30)5-7-24(18,3)26(17,29)20(31)12-25(16,27)4/h5-8,10,14,16-17,19-20,31H,9,11-12H2,1-4H3,(H,33,36)/t14?,16-,17-,19?,20?,24-,25-,26?,27?/m0/s1
• InChIKey: AYFMUMWLEZOPCF-CYFBUVJHSA-N
• XLogP: 4.50
• 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	520.59
LogP ≤ 5	4.50
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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 90812489) is (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is Cc1ccoc1C(=O)OC1(C(=O)S)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)C[C@@]21C.

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

The InChIKey is AYFMUMWLEZOPCF-CYFBUVJHSA-N. The full InChI is InChI=1S/C27H30F2O6S/c1-13-6-8-34-21(13)22(32)35-27(23(33)36)14(2)9-16-17-11-19(28)18-10-15(30)5-7-24(18,3)26(17,29)20(31)12-25(16,27)4/h5-8,10,14,16-17,19-20,31H,9,11-12H2,1-4H3,(H,33,36)/t14?,16-,17-,19?,20?,24-,25-,26?,27?/m0/s1.

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

(8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 520.59 g/mol, XLogP of 4.50, 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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methylfuran-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 90812489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).