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

C28H32F2O6S — CID 142271982

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

(6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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 142271982) has the molecular formula C28H32F2O6S and a molecular weight of 534.62 g/mol. Its IUPAC name is (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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: 142271982
• Molecular Formula: C28H32F2O6S
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.19
• IUPAC Name: (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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]1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(CCOC(=O)c1ccco1)C(=O)S
• InChI: InChI=1S/C28H32F2O6S/c1-15-11-17-18-13-20(29)19-12-16(31)6-7-25(19,2)28(18,30)22(32)14-26(17,3)27(15,24(34)37)8-10-36-23(33)21-5-4-9-35-21/h4-7,9,12,15,17-18,20,22,32H,8,10-11,13-14H2,1-3H3,(H,34,37)/t15-,17?,18?,20+,22?,25?,26?,27-,28+/m1/s1
• InChIKey: ISIQCSZIWDGMBC-BRFQFJQBSA-N
• XLogP: 4.83
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.83
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,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid (CID 142271982) is (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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]1CC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(CCOC(=O)c1ccco1)C(=O)S.

What is the InChIKey of (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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 ISIQCSZIWDGMBC-BRFQFJQBSA-N. The full InChI is InChI=1S/C28H32F2O6S/c1-15-11-17-18-13-20(29)19-12-16(31)6-7-25(19,2)28(18,30)22(32)14-26(17,3)27(15,24(34)37)8-10-36-23(33)21-5-4-9-35-21/h4-7,9,12,15,17-18,20,22,32H,8,10-11,13-14H2,1-3H3,(H,34,37)/t15-,17?,18?,20+,22?,25?,26?,27-,28+/m1/s1.

What are the key properties of (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid?

(6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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 534.62 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-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 142271982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).