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

C26H32F2O5S — CID 87594917

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

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 87594917) has the molecular formula C26H32F2O5S and a molecular weight of 494.60 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 87594917
• Molecular Formula: C26H32F2O5S
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.19
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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)C1CCC1)C(=O)S
• InChI: InChI=1S/C26H32F2O5S/c1-13-9-16-17-11-19(27)18-10-15(29)7-8-23(18,2)25(17,28)20(30)12-24(16,3)26(13,22(32)34)33-21(31)14-5-4-6-14/h7-8,10,13-14,16-17,19-20,30H,4-6,9,11-12H2,1-3H3,(H,32,34)/t13-,16+,17+,19+,20+,23+,24+,25+,26+/m1/s1
• InChIKey: XZSNDGSMZICSNM-RBYLSPKKSA-N
• XLogP: 4.09
• TPSA: 80.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 87594917) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-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)C1CCC1)C(=O)S.

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

The InChIKey is XZSNDGSMZICSNM-RBYLSPKKSA-N. The full InChI is InChI=1S/C26H32F2O5S/c1-13-9-16-17-11-19(27)18-10-15(29)7-8-23(18,2)25(17,28)20(30)12-24(16,3)26(13,22(32)34)33-21(31)14-5-4-6-14/h7-8,10,13-14,16-17,19-20,30H,4-6,9,11-12H2,1-3H3,(H,32,34)/t13-,16+,17+,19+,20+,23+,24+,25+,26+/m1/s1.

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

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 494.60 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(cyclobutanecarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 87594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).