(8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

C28H36F2O6 — CID 67426536

About (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67426536) has the molecular formula C28H36F2O6 and a molecular weight of 506.59 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 67426536
• Molecular Formula: C28H36F2O6
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.25
• IUPAC Name: (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C(F)=C(F)[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC1CCCC1)C(=O)O
• InChI: InChI=1S/C28H36F2O6/c1-14-10-18-17-9-8-16-12-19(31)23(29)24(30)27(16,3)22(17)20(32)13-26(18,2)28(14,25(34)35)36-21(33)11-15-6-4-5-7-15/h12,14-15,17-18,20,22,32H,4-11,13H2,1-3H3,(H,34,35)/t14-,17+,18+,20+,22-,26+,27+,28+/m1/s1
• InChIKey: ZSCLBOYUYGTSFJ-BPVUYUKRSA-N
• XLogP: 5.05
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 67426536) is (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C(F)=C(F)[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)CC1CCCC1)C(=O)O.

What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is ZSCLBOYUYGTSFJ-BPVUYUKRSA-N. The full InChI is InChI=1S/C28H36F2O6/c1-14-10-18-17-9-8-16-12-19(31)23(29)24(30)27(16,3)22(17)20(32)13-26(18,2)28(14,25(34)35)36-21(33)11-15-6-4-5-7-15/h12,14-15,17-18,20,22,32H,4-11,13H2,1-3H3,(H,34,35)/t14-,17+,18+,20+,22-,26+,27+,28+/m1/s1.

What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

(8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 506.59 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11S,13S,14S,16R,17R)-17-(2-cyclopentylacetyl)oxy-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67426536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).