(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

C20H30FNO — CID 68997048

About (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 68997048) has the molecular formula C20H30FNO and a molecular weight of 319.46 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 68997048
• Molecular Formula: C20H30FNO
• Molecular Weight: 319.46 g/mol
• Exact Mass: 319.23
• IUPAC Name: (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
• SMILES: CNC1C(F)C[C@H]2[C@@H]3CCC4=CC(O)C=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C20H30FNO/c1-19-8-6-13(23)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(21)18(20)22-3/h6,8,10,13-18,22-23H,4-5,7,9,11H2,1-3H3/t13?,14-,15-,16+,17?,18?,19+,20+/m1/s1
• InChIKey: RXZWMWLLSMREHK-ZAPUIHEKSA-N
• XLogP: 3.62
• TPSA: 32.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.46
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 68997048) is (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is CNC1C(F)C[C@H]2[C@@H]3CCC4=CC(O)C=C[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is RXZWMWLLSMREHK-ZAPUIHEKSA-N. The full InChI is InChI=1S/C20H30FNO/c1-19-8-6-13(23)10-12(19)4-5-14-15(19)7-9-20(2)16(14)11-17(21)18(20)22-3/h6,8,10,13-18,22-23H,4-5,7,9,11H2,1-3H3/t13?,14-,15-,16+,17?,18?,19+,20+/m1/s1.

What are the key properties of (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?

(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 319.46 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 68997048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).