4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C24H29ClF2O7 — CID 22816513

About 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 22816513) has the molecular formula C24H29ClF2O7 and a molecular weight of 502.94 g/mol. Its IUPAC name is 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 22816513
• Molecular Formula: C24H29ClF2O7
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.16
• IUPAC Name: 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)C(O)CC(=O)O
• InChI: InChI=1S/C24H29ClF2O7/c1-10-4-11-12-5-15(26)13-6-16(28)14(25)8-21(13,2)23(12,27)18(30)9-22(11,3)24(10,34)20(33)17(29)7-19(31)32/h6,8,10-12,15,17-18,29-30,34H,4-5,7,9H2,1-3H3,(H,31,32)/t10-,11+,12+,15-,17?,18+,21+,22+,23+,24+/m1/s1
• InChIKey: UROXSFJWHHIDJE-HOGLXHKSSA-N
• XLogP: 2.25
• TPSA: 132.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 22816513) is 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)C(O)CC(=O)O.

What is the InChIKey of 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The InChIKey is UROXSFJWHHIDJE-HOGLXHKSSA-N. The full InChI is InChI=1S/C24H29ClF2O7/c1-10-4-11-12-5-15(26)13-6-16(28)14(25)8-21(13,2)23(12,27)18(30)9-22(11,3)24(10,34)20(33)17(29)7-19(31)32/h6,8,10-12,15,17-18,29-30,34H,4-5,7,9H2,1-3H3,(H,31,32)/t10-,11+,12+,15-,17?,18+,21+,22+,23+,24+/m1/s1.

What are the key properties of 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 502.94 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 22816513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).