(8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H24Cl5FO3 — CID 88798893

About (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 88798893) has the molecular formula C22H24Cl5FO3 and a molecular weight of 532.69 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 88798893
• Molecular Formula: C22H24Cl5FO3
• Molecular Weight: 532.69 g/mol
• Exact Mass: 530.02
• IUPAC Name: (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC1C[C@H]2[C@@H]3CC(F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(Cl)C(Cl)C[C@]2(C)[C@@]1(O)C(=O)C(Cl)Cl
• InChI: InChI=1S/C22H24Cl5FO3/c1-9-6-10-11-7-12(28)15-16(24)13(29)4-5-19(15,2)21(11,27)14(23)8-20(10,3)22(9,31)17(30)18(25)26/h4-5,9-12,14,18,31H,6-8H2,1-3H3/t9?,10-,11-,12?,14?,19-,20-,21-,22-/m0/s1
• InChIKey: NGIGNMWYHXXZQE-XTQNPZSJSA-N
• XLogP: 5.74
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 88798893) is (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC1C[C@H]2[C@@H]3CC(F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(Cl)C(Cl)C[C@]2(C)[C@@]1(O)C(=O)C(Cl)Cl.

What is the InChIKey of (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NGIGNMWYHXXZQE-XTQNPZSJSA-N. The full InChI is InChI=1S/C22H24Cl5FO3/c1-9-6-10-11-7-12(28)15-16(24)13(29)4-5-19(15,2)21(11,27)14(23)8-20(10,3)22(9,31)17(30)18(25)26/h4-5,9-12,14,18,31H,6-8H2,1-3H3/t9?,10-,11-,12?,14?,19-,20-,21-,22-/m0/s1.

What are the key properties of (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?

(8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 532.69 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,13S,14S,17R)-4,9,11-trichloro-17-(2,2-dichloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 88798893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).