(8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H25F9O2 — CID 164682848

About (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 164682848) has the molecular formula C24H25F9O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 164682848
• Molecular Formula: C24H25F9O2
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.17
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@@H]3c4ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C24H25F9O2/c1-20-9-8-15-14-4-3-13(10-12(14)2-5-16(15)17(20)6-7-19(20)35)18(34)11-21(25,26)22(27,28)23(29,30)24(31,32)33/h3-4,10,15-18,34H,2,5-9,11H2,1H3/t15-,16-,17+,18?,20+/m1/s1
• InChIKey: OVYNOIIBUOOAGD-KEWVYSCRSA-N
• XLogP: 7.00
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 164682848) is (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is OVYNOIIBUOOAGD-KEWVYSCRSA-N. The full InChI is InChI=1S/C24H25F9O2/c1-20-9-8-15-14-4-3-13(10-12(14)2-5-16(15)17(20)6-7-19(20)35)18(34)11-21(25,26)22(27,28)23(29,30)24(31,32)33/h3-4,10,15-18,34H,2,5-9,11H2,1H3/t15-,16-,17+,18?,20+/m1/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 516.44 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-3-(3,3,4,4,5,5,6,6,6-nonafluoro-1-hydroxyhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 164682848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).