[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

C29H36ClFO9 — CID 70615721

About [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate

[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 70615721) has the molecular formula C29H36ClFO9 and a molecular weight of 583.05 g/mol. Its IUPAC name is [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

• Compound Name: [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
• PubChem CID: 70615721
• Molecular Formula: C29H36ClFO9
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.20
• IUPAC Name: [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
• SMILES: CCC(=O)O[C@@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C(=CC(=O)C(OC(C)=O)=C1F)C[C@H]3Cl
• InChI: InChI=1S/C29H36ClFO9/c1-7-22(37)40-29(21(36)12-38-14(3)32)13(2)8-17-23-18(30)9-16-10-19(34)25(39-15(4)33)26(31)28(16,6)24(23)20(35)11-27(17,29)5/h10,13,17-18,20,23-24,35H,7-9,11-12H2,1-6H3/t13-,17+,18-,20+,23-,24+,27+,28+,29-/m1/s1
• InChIKey: ICWOQXLFABOVSI-KEUJAFAOSA-N
• XLogP: 3.74
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The IUPAC name of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 70615721) is [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate.

What is the SMILES notation for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The canonical SMILES for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@]1(C)C(=CC(=O)C(OC(C)=O)=C1F)C[C@H]3Cl.

What is the InChIKey of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

The InChIKey is ICWOQXLFABOVSI-KEUJAFAOSA-N. The full InChI is InChI=1S/C29H36ClFO9/c1-7-22(37)40-29(21(36)12-38-14(3)32)13(2)8-17-23-18(30)9-16-10-19(34)25(39-15(4)33)26(31)28(16,6)24(23)20(35)11-27(17,29)5/h10,13,17-18,20,23-24,35H,7-9,11-12H2,1-6H3/t13-,17+,18-,20+,23-,24+,27+,28+,29-/m1/s1.

What are the key properties of [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate?

[(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 583.05 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R,8S,9S,10R,11S,13S,14S,16R,17S)-2-acetyloxy-17-(2-acetyloxyacetyl)-7-chloro-1-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 70615721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).