[(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate

C23H29FO7 — CID 68816460

About [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate

[(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate (PubChem CID 68816460) has the molecular formula C23H29FO7 and a molecular weight of 436.48 g/mol. Its IUPAC name is [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate
• PubChem CID: 68816460
• Molecular Formula: C23H29FO7
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.19
• IUPAC Name: [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate
• SMILES: CC(=O)OC1=CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(F)[C@]21C
• InChI: InChI=1S/C23H29FO7/c1-12(26)31-19-9-14(27)8-13-4-5-16-15-6-7-22(30,18(29)11-25)20(15,2)10-17(28)23(16,24)21(13,19)3/h8-9,15-17,25,28,30H,4-7,10-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,23-/m0/s1
• InChIKey: XNMCGOHMLYLHMH-SLNMNRQJSA-N
• XLogP: 1.54
• TPSA: 121.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate?

The IUPAC name of [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate (CID 68816460) is [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate.

What is the SMILES notation for [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate?

The canonical SMILES for [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate is CC(=O)OC1=CC(=O)C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]3(F)[C@]21C.

What is the InChIKey of [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate?

The InChIKey is XNMCGOHMLYLHMH-SLNMNRQJSA-N. The full InChI is InChI=1S/C23H29FO7/c1-12(26)31-19-9-14(27)8-13-4-5-16-15-6-7-22(30,18(29)11-25)20(15,2)10-17(28)23(16,24)21(13,19)3/h8-9,15-17,25,28,30H,4-7,10-11H2,1-3H3/t15-,16-,17-,20-,21+,22-,23-/m0/s1.

What are the key properties of [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate?

[(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate has a molecular weight of 436.48 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10R,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-1-yl] acetate is sourced from PubChem (CID 68816460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).