(6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C25H27F2NO6S — CID 20772104

About (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

(6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 20772104) has the molecular formula C25H27F2NO6S and a molecular weight of 507.56 g/mol. Its IUPAC name is (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 20772104
• Molecular Formula: C25H27F2NO6S
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.15
• IUPAC Name: (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccno1)C(=O)S
• InChI: InChI=1S/C25H27F2NO6S/c1-12-8-14-15-10-17(26)16-9-13(29)4-6-22(16,2)24(15,27)19(30)11-23(14,3)25(12,21(32)35)33-20(31)18-5-7-28-34-18/h4-7,9,12,14-15,17,19,30H,8,10-11H2,1-3H3,(H,32,35)/t12-,14+,15+,17+,19-,22+,23+,24+,25+/m1/s1
• InChIKey: PXSOIAMVPAMWRR-CJTHUAHASA-N
• XLogP: 3.59
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 20772104) is (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccno1)C(=O)S.

What is the InChIKey of (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is PXSOIAMVPAMWRR-CJTHUAHASA-N. The full InChI is InChI=1S/C25H27F2NO6S/c1-12-8-14-15-10-17(26)16-9-13(29)4-6-22(16,2)24(15,27)19(30)11-23(14,3)25(12,21(32)35)33-20(31)18-5-7-28-34-18/h4-7,9,12,14-15,17,19,30H,8,10-11H2,1-3H3,(H,32,35)/t12-,14+,15+,17+,19-,22+,23+,24+,25+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

(6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 507.56 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11R,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(1,2-oxazole-5-carbonyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 20772104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).