[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

C50H60F6O9S2 — CID 91397721

About [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (PubChem CID 91397721) has the molecular formula C50H60F6O9S2 and a molecular weight of 983.14 g/mol. Its IUPAC name is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

Molecular Properties

• Compound Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• PubChem CID: 91397721
• Molecular Formula: C50H60F6O9S2
• Molecular Weight: 983.14 g/mol
• Exact Mass: 982.36
• IUPAC Name: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate
• SMILES: CCC(=O)O[C@H]1C[C@@]2(C[C@]3(C(=O)SCF)[C@H](C)CC4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)[C@@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)SCF)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F
• InChI: InChI=1S/C50H60F6O9S2/c1-8-39(60)64-38-21-46(30(15-26(4)50(46,42(63)67-24-52)65-40(61)9-2)32-19-36(54)34-17-28(58)11-13-44(34,6)49(32,38)56)22-47(41(62)66-23-51)25(3)14-29-31-18-35(53)33-16-27(57)10-12-43(33,5)48(31,55)37(59)20-45(29,47)7/h10-13,16-17,25-26,29-32,35-38,59H,8-9,14-15,18-24H2,1-7H3/t25-,26-,29?,30+,31?,32+,35+,36+,37+,38+,43+,44+,45+,46-,47-,48?,49+,50+/m1/s1
• InChIKey: YEANPGKQSUGRRE-MTLNQIMESA-N
• XLogP: 9.50
• TPSA: 141.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.14
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate (CID 91397721) is [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate.

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

The canonical SMILES for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is CCC(=O)O[C@H]1C[C@@]2(C[C@]3(C(=O)SCF)[C@H](C)CC4C5C[C@H](F)C6=CC(=O)C=C[C@]6(C)C5(F)[C@@H](O)C[C@@]43C)[C@@H](C[C@@H](C)[C@]2(OC(=O)CC)C(=O)SCF)[C@@H]2C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]12F.

What is the InChIKey of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate?

The InChIKey is YEANPGKQSUGRRE-MTLNQIMESA-N. The full InChI is InChI=1S/C50H60F6O9S2/c1-8-39(60)64-38-21-46(30(15-26(4)50(46,42(63)67-24-52)65-40(61)9-2)32-19-36(54)34-17-28(58)11-13-44(34,6)49(32,38)56)22-47(41(62)66-23-51)25(3)14-29-31-18-35(53)33-16-27(57)10-12-43(33,5)48(31,55)37(59)20-45(29,47)7/h10-13,16-17,25-26,29-32,35-38,59H,8-9,14-15,18-24H2,1-7H3/t25-,26-,29?,30+,31?,32+,35+,36+,37+,38+,43+,44+,45+,46-,47-,48?,49+,50+/m1/s1.

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

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate has a molecular weight of 983.14 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-13-[[(6S,10S,11S,13S,16R,17S)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]methyl]-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-10,16-dimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] propanoate is sourced from PubChem (CID 91397721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).