2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane

C55H88BrF2N3O6 — CID 159017059

About 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane

2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane (PubChem CID 159017059) has the molecular formula C55H88BrF2N3O6 and a molecular weight of 1005.22 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane
• PubChem CID: 159017059
• Molecular Formula: C55H88BrF2N3O6
• Molecular Weight: 1005.22 g/mol
• Exact Mass: 1003.58
• IUPAC Name: 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane
• SMILES: C.C.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cnc(F)c4)[C@@]3(C)CC[C@@H]12.FC1=CN=CC1
• InChI: InChI=1S/C26H39FN2O3.C23H37BrO3.C4H4FN.2CH4/c1-24(31)10-11-26(15-32-3)17(12-24)4-5-18-19-6-7-21(25(19,2)9-8-20(18)26)22(30)13-29-14-23(27)28-16-29;1-21(26)10-11-23(14-27-3)15(12-21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)23;5-4-1-2-6-3-4;;/h14,16-21,31H,4-13,15H2,1-3H3;15-19,26H,4-14H2,1-3H3;2-3H,1H2;2*1H4/t17-,18-,19-,20-,21+,24+,25-,26+;15-,16-,17-,18-,19+,21+,22-,23+;;;/m00.../s1
• InChIKey: JTFLFTBZNOGDSZ-YBPXMAAXSA-N
• XLogP: 12.16
• TPSA: 123.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.22
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane (CID 159017059) is 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane.

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

The canonical SMILES for 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane is C.C.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CBr)[C@@]3(C)CC[C@@H]12.COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cnc(F)c4)[C@@]3(C)CC[C@@H]12.FC1=CN=CC1.

What is the InChIKey of 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane?

The InChIKey is JTFLFTBZNOGDSZ-YBPXMAAXSA-N. The full InChI is InChI=1S/C26H39FN2O3.C23H37BrO3.C4H4FN.2CH4/c1-24(31)10-11-26(15-32-3)17(12-24)4-5-18-19-6-7-21(25(19,2)9-8-20(18)26)22(30)13-29-14-23(27)28-16-29;1-21(26)10-11-23(14-27-3)15(12-21)4-5-16-17-6-7-19(20(25)13-24)22(17,2)9-8-18(16)23;5-4-1-2-6-3-4;;/h14,16-21,31H,4-13,15H2,1-3H3;15-19,26H,4-14H2,1-3H3;2-3H,1H2;2*1H4/t17-,18-,19-,20-,21+,24+,25-,26+;15-,16-,17-,18-,19+,21+,22-,23+;;;/m00.../s1.

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

2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane has a molecular weight of 1005.22 g/mol, XLogP of 12.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;2-(4-fluoroimidazol-1-yl)-1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;4-fluoro-3H-pyrrole;methane is sourced from PubChem (CID 159017059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).