[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate

C28H37ClF2O5 — CID 88760591

About [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate

[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate (PubChem CID 88760591) has the molecular formula C28H37ClF2O5 and a molecular weight of 527.05 g/mol. Its IUPAC name is [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate.

Molecular Properties

• Compound Name: [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
• PubChem CID: 88760591
• Molecular Formula: C28H37ClF2O5
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.23
• IUPAC Name: [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H37ClF2O5/c1-5-6-7-8-22(35)36-28(21(34)14-29)15(2)11-17-16-12-18(30)24-25(31)19(32)9-10-26(24,3)23(16)20(33)13-27(17,28)4/h9-10,15-18,20,23,33H,5-8,11-14H2,1-4H3/t15-,16-,17-,18-,20-,23+,26+,27-,28-/m0/s1
• InChIKey: LUEGYKRPIJGLGL-XZKJWBQLSA-N
• XLogP: 5.43
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate?

The IUPAC name of [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate (CID 88760591) is [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate.

What is the SMILES notation for [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate?

The canonical SMILES for [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate is CCCCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=C(F)C(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate?

The InChIKey is LUEGYKRPIJGLGL-XZKJWBQLSA-N. The full InChI is InChI=1S/C28H37ClF2O5/c1-5-6-7-8-22(35)36-28(21(34)14-29)15(2)11-17-16-12-18(30)24-25(31)19(32)9-10-26(24,3)23(16)20(33)13-27(17,28)4/h9-10,15-18,20,23,33H,5-8,11-14H2,1-4H3/t15-,16-,17-,18-,20-,23+,26+,27-,28-/m0/s1.

What are the key properties of [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate?

[(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate has a molecular weight of 527.05 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-4,6-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate is sourced from PubChem (CID 88760591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).