(8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C28H36F2O5S — CID 90914038

About (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 90914038) has the molecular formula C28H36F2O5S and a molecular weight of 522.65 g/mol. Its IUPAC name is (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 90914038
• Molecular Formula: C28H36F2O5S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.23
• IUPAC Name: (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)oxy-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)C1(C)CCCC1)C(=O)S
• InChI: InChI=1S/C28H36F2O5S/c1-15-11-17-18-13-20(29)19-12-16(31)7-10-25(19,3)27(18,30)21(32)14-26(17,4)28(15,23(34)36)35-22(33)24(2)8-5-6-9-24/h7,10,12,15,17-18,20-21,32H,5-6,8-9,11,13-14H2,1-4H3,(H,34,36)/t15?,17-,18-,20?,21?,25-,26-,27?,28?/m0/s1
• InChIKey: IFGVFJVIYBSLGT-CJIHEZBCSA-N
• XLogP: 4.87
• TPSA: 80.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 90914038) is (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)oxy-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)C1(C)CCCC1)C(=O)S.

What is the InChIKey of (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is IFGVFJVIYBSLGT-CJIHEZBCSA-N. The full InChI is InChI=1S/C28H36F2O5S/c1-15-11-17-18-13-20(29)19-12-16(31)7-10-25(19,3)27(18,30)21(32)14-26(17,4)28(15,23(34)36)35-22(33)24(2)8-5-6-9-24/h7,10,12,15,17-18,20-21,32H,5-6,8-9,11,13-14H2,1-4H3,(H,34,36)/t15?,17-,18-,20?,21?,25-,26-,27?,28?/m0/s1.

What are the key properties of (8S,10S,13S,14S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1-methylcyclopentanecarbonyl)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-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 522.65 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1-methylcyclopentanecarbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 90914038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).