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

C22H29FO5S — CID 91607917

About 9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 91607917) has the molecular formula C22H29FO5S and a molecular weight of 424.53 g/mol. Its IUPAC name is 9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 91607917
• Molecular Formula: C22H29FO5S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.17
• IUPAC Name: 9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CC1CC2C3CCC4=CC(=O)C(C=O)CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)S
• InChI: InChI=1S/C22H29FO5S/c1-11-6-15-14-5-4-13-7-16(25)12(10-24)8-19(13,2)21(14,23)17(26)9-20(15,3)22(11,28)18(27)29/h7,10-12,14-15,17,26,28H,4-6,8-9H2,1-3H3,(H,27,29)
• InChIKey: QSBKULUFILINKY-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 91.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.44
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-10,13,16-trimethyl-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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 91607917) is 9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-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-10,13,16-trimethyl-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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1CC2C3CCC4=CC(=O)C(C=O)CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)S.

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

The InChIKey is QSBKULUFILINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO5S/c1-11-6-15-14-5-4-13-7-16(25)12(10-24)8-19(13,2)21(14,23)17(26)9-20(15,3)22(11,28)18(27)29/h7,10-12,14-15,17,26,28H,4-6,8-9H2,1-3H3,(H,27,29).

What are the key properties of 9-fluoro-2-formyl-11,17-dihydroxy-10,13,16-trimethyl-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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 424.53 g/mol, XLogP of 2.44, 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-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 91607917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).