(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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

C26H27BrF2O5S2 — CID 87608063

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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 87608063) has the molecular formula C26H27BrF2O5S2 and a molecular weight of 601.53 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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: 87608063
• Molecular Formula: C26H27BrF2O5S2
• Molecular Weight: 601.53 g/mol
• Exact Mass: 600.05
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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)c1sccc1Br)C(=O)S
• InChI: InChI=1S/C26H27BrF2O5S2/c1-12-8-14-15-10-18(28)16-9-13(30)4-6-23(16,2)25(15,29)19(31)11-24(14,3)26(12,22(33)35)34-21(32)20-17(27)5-7-36-20/h4-7,9,12,14-15,18-19,31H,8,10-11H2,1-3H3,(H,33,35)/t12-,14+,15+,18+,19+,23+,24+,25+,26+/m1/s1
• InChIKey: SNUXTAMXVCAUHC-NDHNRWAYSA-N
• XLogP: 5.43
• TPSA: 80.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.53
LogP ≤ 5	5.43
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)-17-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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 87608063) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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)c1sccc1Br)C(=O)S.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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 SNUXTAMXVCAUHC-NDHNRWAYSA-N. The full InChI is InChI=1S/C26H27BrF2O5S2/c1-12-8-14-15-10-18(28)16-9-13(30)4-6-23(16,2)25(15,29)19(31)11-24(14,3)26(12,22(33)35)34-21(32)20-17(27)5-7-36-20/h4-7,9,12,14-15,18-19,31H,8,10-11H2,1-3H3,(H,33,35)/t12-,14+,15+,18+,19+,23+,24+,25+,26+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(3-bromothiophene-2-carbonyl)oxy-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-(3-bromothiophene-2-carbonyl)oxy-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 601.53 g/mol, XLogP of 5.43, 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)-17-(3-bromothiophene-2-carbonyl)oxy-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 87608063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).