(6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

C28H38F2O5S — CID 22815490

About (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

(6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 22815490) has the molecular formula C28H38F2O5S and a molecular weight of 524.67 g/mol. Its IUPAC name is (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 22815490
• Molecular Formula: C28H38F2O5S
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.24
• IUPAC Name: (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CCCCC(=O)O[C@]1(C(=O)S)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C(CC)=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H38F2O5S/c1-6-8-9-20(32)35-28(25(34)36)14(3)10-17-16-11-18(29)22-23(30)24(33)15(7-2)12-26(22,4)21(16)19(31)13-27(17,28)5/h12,14,16-19,21,31H,6-11,13H2,1-5H3,(H,34,36)/t14-,16-,17-,18-,19-,21+,26+,27-,28-/m0/s1
• InChIKey: MMKLXUSSXKGAKJ-QUWDTCPQSA-N
• XLogP: 5.47
• TPSA: 80.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 22815490) is (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is CCCCC(=O)O[C@]1(C(=O)S)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C(CC)=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is MMKLXUSSXKGAKJ-QUWDTCPQSA-N. The full InChI is InChI=1S/C28H38F2O5S/c1-6-8-9-20(32)35-28(25(34)36)14(3)10-17-16-11-18(29)22-23(30)24(33)15(7-2)12-26(22,4)21(16)19(31)13-27(17,28)5/h12,14,16-19,21,31H,6-11,13H2,1-5H3,(H,34,36)/t14-,16-,17-,18-,19-,21+,26+,27-,28-/m0/s1.

What are the key properties of (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

(6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 524.67 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9S,10R,11S,13S,14S,16S,17R)-2-ethyl-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-pentanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 22815490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).