methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C31H36ClFO6 — CID 10144270

About methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 10144270) has the molecular formula C31H36ClFO6 and a molecular weight of 559.07 g/mol. Its IUPAC name is methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 10144270
• Molecular Formula: C31H36ClFO6
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.22
• IUPAC Name: methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCc1ccc(C(=O)O[C@]2(C(=O)OC)[C@@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)cc1
• InChI: InChI=1S/C31H36ClFO6/c1-6-18-7-9-19(10-8-18)26(36)39-31(27(37)38-5)17(2)13-21-22-15-24(33)23-14-20(34)11-12-28(23,3)30(22,32)25(35)16-29(21,31)4/h7-12,14,17,21-22,24-25,35H,6,13,15-16H2,1-5H3/t17-,21?,22?,24-,25-,28-,29-,30-,31-/m0/s1
• InChIKey: UELFZCVHOMZDRE-DZYBNEOVSA-N
• XLogP: 5.15
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	5.15
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,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 10144270) is methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is CCc1ccc(C(=O)O[C@]2(C(=O)OC)[C@@H](C)CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](O)C[C@@]32C)cc1.

What is the InChIKey of methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is UELFZCVHOMZDRE-DZYBNEOVSA-N. The full InChI is InChI=1S/C31H36ClFO6/c1-6-18-7-9-19(10-8-18)26(36)39-31(27(37)38-5)17(2)13-21-22-15-24(33)23-14-20(34)11-12-28(23,3)30(22,32)25(35)16-29(21,31)4/h7-12,14,17,21-22,24-25,35H,6,13,15-16H2,1-5H3/t17-,21?,22?,24-,25-,28-,29-,30-,31-/m0/s1.

What are the key properties of methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 559.07 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,9R,10S,11S,13S,16S,17R)-9-chloro-17-(4-ethylbenzoyl)oxy-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 10144270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).