(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C21H25F5O3 — CID 10180422

About (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 10180422) has the molecular formula C21H25F5O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 10180422
• Molecular Formula: C21H25F5O3
• Molecular Weight: 420.42 g/mol
• Exact Mass: 420.17
• IUPAC Name: (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12C=CC(=O)C(O)=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H25F5O3/c1-17-8-7-15(27)16(28)14(17)4-3-11-12(17)5-9-18(2)13(11)6-10-19(18,29)20(22,23)21(24,25)26/h7-8,11-13,28-29H,3-6,9-10H2,1-2H3/t11?,12?,13?,17-,18+,19-/m1/s1
• InChIKey: RQQVPXOOPZEYEI-JXCIVZLHSA-N
• XLogP: 5.11
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.42
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 10180422) is (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C(O)=C1CCC1C2CC[C@@]2(C)C1CC[C@]2(O)C(F)(F)C(F)(F)F.

What is the InChIKey of (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

The InChIKey is RQQVPXOOPZEYEI-JXCIVZLHSA-N. The full InChI is InChI=1S/C21H25F5O3/c1-17-8-7-15(27)16(28)14(17)4-3-11-12(17)5-9-18(2)13(11)6-10-19(18,29)20(22,23)21(24,25)26/h7-8,11-13,28-29H,3-6,9-10H2,1-2H3/t11?,12?,13?,17-,18+,19-/m1/s1.

What are the key properties of (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?

(10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 420.42 g/mol, XLogP of 5.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S,17R)-4,17-dihydroxy-10,13-dimethyl-17-(1,1,2,2,2-pentafluoroethyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10180422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).