methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C23H26Cl2F2O6 — CID 18394616

About methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 18394616) has the molecular formula C23H26Cl2F2O6 and a molecular weight of 507.36 g/mol. Its IUPAC name is methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 18394616
• Molecular Formula: C23H26Cl2F2O6
• Molecular Weight: 507.36 g/mol
• Exact Mass: 506.11
• IUPAC Name: methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: COC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C23H26Cl2F2O6/c1-20-6-4-11(28)8-14(20)15(26)9-13-12-5-7-22(19(31)32-3,33-18(30)17(24)25)21(12,2)10-16(29)23(13,20)27/h4,6,8,12-13,15-17,29H,5,7,9-10H2,1-3H3/t12-,13-,15-,16-,20-,21-,22-,23-/m0/s1
• InChIKey: ZKLXHGAUOMMXIS-MTQMLDOVSA-N
• XLogP: 3.56
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.36
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 18394616) is methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is COC(=O)[C@@]1(OC(=O)C(Cl)Cl)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is ZKLXHGAUOMMXIS-MTQMLDOVSA-N. The full InChI is InChI=1S/C23H26Cl2F2O6/c1-20-6-4-11(28)8-14(20)15(26)9-13-12-5-7-22(19(31)32-3,33-18(30)17(24)25)21(12,2)10-16(29)23(13,20)27/h4,6,8,12-13,15-17,29H,5,7,9-10H2,1-3H3/t12-,13-,15-,16-,20-,21-,22-,23-/m0/s1.

What are the key properties of methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 507.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8S,9R,10S,11S,13S,14S,17R)-17-(2,2-dichloroacetyl)oxy-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 18394616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).