9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

C21H27FO5S — CID 91483573

About 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid

9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 91483573) has the molecular formula C21H27FO5S and a molecular weight of 410.51 g/mol. Its IUPAC name is 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 91483573
• Molecular Formula: C21H27FO5S
• Molecular Weight: 410.51 g/mol
• Exact Mass: 410.16
• IUPAC Name: 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CC12CC(C=O)C(=O)C=C1CCC1C3CCC(O)(C(=O)S)C3(C)CC(O)C12F
• InChI: InChI=1S/C21H27FO5S/c1-18-8-11(10-23)15(24)7-12(18)3-4-14-13-5-6-20(27,17(26)28)19(13,2)9-16(25)21(14,18)22/h7,10-11,13-14,16,25,27H,3-6,8-9H2,1-2H3,(H,26,28)
• InChIKey: SXOSJBBNBXGRKY-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 91.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 91483573) is 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC12CC(C=O)C(=O)C=C1CCC1C3CCC(O)(C(=O)S)C3(C)CC(O)C12F.

What is the InChIKey of 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is SXOSJBBNBXGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5S/c1-18-8-11(10-23)15(24)7-12(18)3-4-14-13-5-6-20(27,17(26)28)19(13,2)9-16(25)21(14,18)22/h7,10-11,13-14,16,25,27H,3-6,8-9H2,1-2H3,(H,26,28).

What are the key properties of 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 410.51 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-2-formyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 91483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).