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

C27H34F2O6S — CID 87702924

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (PubChem CID 87702924) has the molecular formula C27H34F2O6S and a molecular weight of 524.63 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• PubChem CID: 87702924
• Molecular Formula: C27H34F2O6S
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.20
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
• SMILES: CC1CCOC1C(=O)O[C@]1(C(=O)S)[C@H](C)C[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@@]21C
• InChI: InChI=1S/C27H34F2O6S/c1-13-6-8-34-21(13)22(32)35-27(23(33)36)14(2)9-16-17-11-19(28)18-10-15(30)5-7-24(18,3)26(17,29)20(31)12-25(16,27)4/h5,7,10,13-14,16-17,19-21,31H,6,8-9,11-12H2,1-4H3,(H,33,36)/t13?,14-,16+,17+,19+,20+,21?,24+,25+,26+,27+/m1/s1
• InChIKey: ZLFXDOSPJIHBRB-YIJBDOBRSA-N
• XLogP: 3.71
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 87702924) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is CC1CCOC1C(=O)O[C@]1(C(=O)S)[C@H](C)C[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@@]21C.

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

The InChIKey is ZLFXDOSPJIHBRB-YIJBDOBRSA-N. The full InChI is InChI=1S/C27H34F2O6S/c1-13-6-8-34-21(13)22(32)35-27(23(33)36)14(2)9-16-17-11-19(28)18-10-15(30)5-7-24(18,3)26(17,29)20(31)12-25(16,27)4/h5,7,10,13-14,16-17,19-21,31H,6,8-9,11-12H2,1-4H3,(H,33,36)/t13?,14-,16+,17+,19+,20+,21?,24+,25+,26+,27+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-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)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid has a molecular weight of 524.63 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-(3-methyloxolane-2-carbonyl)oxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid is sourced from PubChem (CID 87702924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).