5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate

C46H61FO9 — CID 168849540

About 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate

5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate (PubChem CID 168849540) has the molecular formula C46H61FO9 and a molecular weight of 776.98 g/mol. Its IUPAC name is 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate.

Molecular Properties

• Compound Name: 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate
• PubChem CID: 168849540
• Molecular Formula: C46H61FO9
• Molecular Weight: 776.98 g/mol
• Exact Mass: 776.43
• IUPAC Name: 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate
• SMILES: CC1C[C@@]2(C)C(CC[C@@H]2OC(=O)CCCC(=O)OCC(=O)[C@@]2(O)[C@@H](C)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)C2CCC3=CC(=O)CCC3C12
• InChI: InChI=1S/C46H61FO9/c1-25-22-42(3)33(32-12-9-27-20-29(48)11-13-31(27)41(25)32)15-16-38(42)56-40(53)8-6-7-39(52)55-24-37(51)46(54)26(2)19-35-34-14-10-28-21-30(49)17-18-43(28,4)45(34,47)36(50)23-44(35,46)5/h17-18,20-21,25-26,31-36,38,41,50,54H,6-16,19,22-24H2,1-5H3/t25?,26-,31?,32?,33?,34?,35?,36-,38-,41?,42-,43-,44-,45-,46-/m0/s1
• InChIKey: TWRDZESFRBIIAW-GZYPQXEQSA-N
• XLogP: 6.92
• TPSA: 144.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate?

The IUPAC name of 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate (CID 168849540) is 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate.

What is the SMILES notation for 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate?

The canonical SMILES for 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate is CC1C[C@@]2(C)C(CC[C@@H]2OC(=O)CCCC(=O)OCC(=O)[C@@]2(O)[C@@H](C)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)C2CCC3=CC(=O)CCC3C12.

What is the InChIKey of 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate?

The InChIKey is TWRDZESFRBIIAW-GZYPQXEQSA-N. The full InChI is InChI=1S/C46H61FO9/c1-25-22-42(3)33(32-12-9-27-20-29(48)11-13-31(27)41(25)32)15-16-38(42)56-40(53)8-6-7-39(52)55-24-37(51)46(54)26(2)19-35-34-14-10-28-21-30(49)17-18-43(28,4)45(34,47)36(50)23-44(35,46)5/h17-18,20-21,25-26,31-36,38,41,50,54H,6-16,19,22-24H2,1-5H3/t25?,26-,31?,32?,33?,34?,35?,36-,38-,41?,42-,43-,44-,45-,46-/m0/s1.

What are the key properties of 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate?

5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate has a molecular weight of 776.98 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(11S,13S,17S)-11,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanedioate is sourced from PubChem (CID 168849540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).