2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C27H41FN2O3 — CID 166749319

About 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 166749319) has the molecular formula C27H41FN2O3 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 166749319
• Molecular Formula: C27H41FN2O3
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.31
• IUPAC Name: 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COC[C@]12CC[C@@](C)(O)C[C@]1(C)CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cnc(F)c4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C27H41FN2O3/c1-24-9-7-18-19-5-6-21(22(31)13-30-14-23(28)29-17-30)26(19,3)10-8-20(18)27(24,16-33-4)12-11-25(2,32)15-24/h14,17-21,32H,5-13,15-16H2,1-4H3/t18-,19-,20-,21+,24-,25+,26-,27-/m0/s1
• InChIKey: AFXKKHHIAHLRHG-PJGPMGCASA-N
• XLogP: 5.02
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 166749319) is 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COC[C@]12CC[C@@](C)(O)C[C@]1(C)CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cnc(F)c4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is AFXKKHHIAHLRHG-PJGPMGCASA-N. The full InChI is InChI=1S/C27H41FN2O3/c1-24-9-7-18-19-5-6-21(22(31)13-30-14-23(28)29-17-30)26(19,3)10-8-20(18)27(24,16-33-4)12-11-25(2,32)15-24/h14,17-21,32H,5-13,15-16H2,1-4H3/t18-,19-,20-,21+,24-,25+,26-,27-/m0/s1.

What are the key properties of 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 460.63 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,5,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 166749319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).