[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

C24H31FO6 — CID 56611008

About [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate

[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (PubChem CID 56611008) has the molecular formula C24H31FO6 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

Molecular Properties

• Compound Name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• PubChem CID: 56611008
• Molecular Formula: C24H31FO6
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.21
• IUPAC Name: [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
• SMILES: CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C24H31FO6/c1-4-20(29)31-12-19(28)24(30)8-6-15-14-10-17(25)16-9-13(26)5-7-22(16,2)21(14)18(27)11-23(15,24)3/h5,7,9,14-15,17-18,21,27,30H,4,6,8,10-12H2,1-3H3/t14-,15-,17-,18-,21+,22-,23-,24-/m0/s1
• InChIKey: VFJPLGAQLZLOJO-LYFJCBJMSA-N
• XLogP: 2.47
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate (CID 56611008) is [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate.

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

The canonical SMILES for [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

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

The InChIKey is VFJPLGAQLZLOJO-LYFJCBJMSA-N. The full InChI is InChI=1S/C24H31FO6/c1-4-20(29)31-12-19(28)24(30)8-6-15-14-10-17(25)16-9-13(26)5-7-22(16,2)21(14)18(27)11-23(15,24)3/h5,7,9,14-15,17-18,21,27,30H,4,6,8,10-12H2,1-3H3/t14-,15-,17-,18-,21+,22-,23-,24-/m0/s1.

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

[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate has a molecular weight of 434.50 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate is sourced from PubChem (CID 56611008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).