[9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate

C34H51FO8 — CID 91234888

About [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate

[9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate (PubChem CID 91234888) has the molecular formula C34H51FO8 and a molecular weight of 606.77 g/mol. Its IUPAC name is [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

• Compound Name: [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate
• PubChem CID: 91234888
• Molecular Formula: C34H51FO8
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.36
• IUPAC Name: [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate
• SMILES: CCCCC(=O)OC1(C(=O)COC(=O)COCCOCCC)C(C)CC2C3CCC4=CCC=CC4(C)C3(F)C(O)CC21C
• InChI: InChI=1S/C34H51FO8/c1-6-8-12-29(38)43-34(28(37)21-42-30(39)22-41-18-17-40-16-7-2)23(3)19-26-25-14-13-24-11-9-10-15-31(24,4)33(25,35)27(36)20-32(26,34)5/h10-11,15,23,25-27,36H,6-9,12-14,16-22H2,1-5H3
• InChIKey: LDBWTXQBGIYIHF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate?

The IUPAC name of [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate (CID 91234888) is [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate.

What is the SMILES notation for [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate?

The canonical SMILES for [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate is CCCCC(=O)OC1(C(=O)COC(=O)COCCOCCC)C(C)CC2C3CCC4=CCC=CC4(C)C3(F)C(O)CC21C.

What is the InChIKey of [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate?

The InChIKey is LDBWTXQBGIYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51FO8/c1-6-8-12-29(38)43-34(28(37)21-42-30(39)22-41-18-17-40-16-7-2)23(3)19-26-25-14-13-24-11-9-10-15-31(24,4)33(25,35)27(36)20-32(26,34)5/h10-11,15,23,25-27,36H,6-9,12-14,16-22H2,1-5H3.

What are the key properties of [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate?

[9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate has a molecular weight of 606.77 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [9-fluoro-11-hydroxy-10,13,16-trimethyl-17-[2-[2-(2-propoxyethoxy)acetyl]oxyacetyl]-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthren-17-yl] pentanoate is sourced from PubChem (CID 91234888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).