(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

C26H27FO5S — CID 10205441

About (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid

(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 10205441) has the molecular formula C26H27FO5S and a molecular weight of 470.56 g/mol. Its IUPAC name is (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 10205441
• Molecular Formula: C26H27FO5S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.16
• IUPAC Name: (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[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)C3=CC[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S
• InChI: InChI=1S/C26H27FO5S/c1-14-11-18-16-13-20(27)19-12-15(28)6-8-24(19,2)17(16)7-9-25(18,3)26(14,23(30)33)32-22(29)21-5-4-10-31-21/h4-8,10,12,14,16,18,20H,9,11,13H2,1-3H3,(H,30,33)/t14-,16-,18+,20+,24-,25+,26+/m1/s1
• InChIKey: GCNJIKSBBOOHHU-PLNUZOAKSA-N
• XLogP: 5.05
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The IUPAC name of (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 10205441) is (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid.

What is the SMILES notation for (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The canonical SMILES for (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[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)C3=CC[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)S.

What is the InChIKey of (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

The InChIKey is GCNJIKSBBOOHHU-PLNUZOAKSA-N. The full InChI is InChI=1S/C26H27FO5S/c1-14-11-18-16-13-20(27)19-12-15(28)6-8-24(19,2)17(16)7-9-25(18,3)26(14,23(30)33)32-22(29)21-5-4-10-31-21/h4-8,10,12,14,16,18,20H,9,11,13H2,1-3H3,(H,30,33)/t14-,16-,18+,20+,24-,25+,26+/m1/s1.

What are the key properties of (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid?

(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 470.56 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 10205441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).