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

C25H30Cl2F2O5 — CID 22815965

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

[(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 22815965) has the molecular formula C25H30Cl2F2O5 and a molecular weight of 519.41 g/mol. Its IUPAC name is [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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: [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 22815965
• Molecular Formula: C25H30Cl2F2O5
• Molecular Weight: 519.41 g/mol
• Exact Mass: 518.14
• IUPAC Name: [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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@@H](C)C[C@H]2[C@@H]3[C@H](Cl)[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C25H30Cl2F2O5/c1-5-18(33)34-25(17(32)11-26)12(2)8-14-19-20(27)21(28)15-9-13(30)6-7-22(15,3)24(19,29)16(31)10-23(14,25)4/h6-7,9,12,14,16,19-21,31H,5,8,10-11H2,1-4H3/t12-,14-,16-,19+,20-,21-,22-,23-,24+,25+/m0/s1
• InChIKey: SSKUZDCDWIUYKR-HYPUABRYSA-N
• XLogP: 4.27
• 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	519.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate (CID 22815965) is [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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@@H](C)C[C@H]2[C@@H]3[C@H](Cl)[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 [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 SSKUZDCDWIUYKR-HYPUABRYSA-N. The full InChI is InChI=1S/C25H30Cl2F2O5/c1-5-18(33)34-25(17(32)11-26)12(2)8-14-19-20(27)21(28)15-9-13(30)6-7-22(15,3)24(19,29)16(31)10-23(14,25)4/h6-7,9,12,14,16,19-21,31H,5,8,10-11H2,1-4H3/t12-,14-,16-,19+,20-,21-,22-,23-,24+,25+/m0/s1.

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

[(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 519.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,8S,9R,10S,11S,13S,14S,16S,17S)-7-chloro-17-(2-chloroacetyl)-6,9-difluoro-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 22815965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).