[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

C25H30Cl3FO5 — CID 88689165

About [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 88689165) has the molecular formula C25H30Cl3FO5 and a molecular weight of 535.87 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 88689165
• Molecular Formula: C25H30Cl3FO5
• Molecular Weight: 535.87 g/mol
• Exact Mass: 534.11
• IUPAC Name: [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C
• InChI: InChI=1S/C25H30Cl3FO5/c1-5-21(33)34-25(20(32)11-26)12(2)6-13-14-7-17(29)15-8-18(30)16(27)9-22(15,3)24(14,28)19(31)10-23(13,25)4/h8-9,12-14,17,19,31H,5-7,10-11H2,1-4H3/t12?,13-,14-,17?,19?,22-,23-,24-,25-/m0/s1
• InChIKey: QGSSPFZISSEQFM-VGLPFJBMSA-N
• XLogP: 4.89
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.87
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 88689165) is [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate.

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

The canonical SMILES for [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CCl)C(C)C[C@H]2[C@@H]3CC(F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(Cl)C(O)C[C@@]21C.

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

The InChIKey is QGSSPFZISSEQFM-VGLPFJBMSA-N. The full InChI is InChI=1S/C25H30Cl3FO5/c1-5-21(33)34-25(20(32)11-26)12(2)6-13-14-7-17(29)15-8-18(30)16(27)9-22(15,3)24(14,28)19(31)10-23(13,25)4/h8-9,12-14,17,19,31H,5-7,10-11H2,1-4H3/t12?,13-,14-,17?,19?,22-,23-,24-,25-/m0/s1.

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

[(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 535.87 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,13S,14S,17R)-2,9-dichloro-17-(2-chloroacetyl)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 88689165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).