[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

C27H29F3O6S — CID 87278727

About [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (PubChem CID 87278727) has the molecular formula C27H29F3O6S and a molecular weight of 538.58 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• PubChem CID: 87278727
• Molecular Formula: C27H29F3O6S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
• SMILES: CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccco1)C(=S)OCF
• InChI: InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(37)35-13-28)36-22(33)20-5-4-8-34-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14?,16-,17-,19?,21?,24-,25-,26-,27?/m0/s1
• InChIKey: LOPUCTWRQHUVRK-YIKRWCEKSA-N
• XLogP: 5.01
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The IUPAC name of [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate (CID 87278727) is [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate.

What is the SMILES notation for [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The canonical SMILES for [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is CC1C[C@H]2[C@@H]3CC(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@]2(C)C1(OC(=O)c1ccco1)C(=S)OCF.

What is the InChIKey of [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate?

The InChIKey is LOPUCTWRQHUVRK-YIKRWCEKSA-N. The full InChI is InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(37)35-13-28)36-22(33)20-5-4-8-34-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14?,16-,17-,19?,21?,24-,25-,26-,27?/m0/s1.

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

[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate is sourced from PubChem (CID 87278727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).