magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide

C60H90BrF4MgNO6 — CID 161285178

About magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide

magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide (PubChem CID 161285178) has the molecular formula C60H90BrF4MgNO6 and a molecular weight of 1101.58 g/mol. Its IUPAC name is magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide.

Molecular Properties

• Compound Name: magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide
• PubChem CID: 161285178
• Molecular Formula: C60H90BrF4MgNO6
• Molecular Weight: 1101.58 g/mol
• Exact Mass: 1099.57
• IUPAC Name: magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide
• SMILES: C.C.C1CCOC1.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4cc(F)cc(F)c4)CC[C@@H]32)C1.Fc1c[c-]cc(F)c1.[Br-].[Mg+2]
• InChI: InChI=1S/C26H34F2O2.C22H37NO3.C6H3F2.C4H8O.2CH4.BrH.Mg/c1-25(30)9-7-19-15(14-25)3-4-21-20(19)8-10-26(2)22(21)5-6-23(26)24(29)16-11-17(27)13-18(28)12-16;1-21(25)11-9-15-14(13-21)5-6-17-16(15)10-12-22(2)18(17)7-8-19(22)20(24)23(3)26-4;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;;;;/h11-13,15,19-23,30H,3-10,14H2,1-2H3;14-19,25H,5-13H2,1-4H3;2-4H;1-4H2;2*1H4;1H;/q;;-1;;;;;+2/p-1/t15-,19+,20-,21-,22+,23-,25-,26+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1
• InChIKey: JUAMHSGIYAWCNL-WZHVNVRISA-M
• XLogP: 10.65
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.58
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide?

The IUPAC name of magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide (CID 161285178) is magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide.

What is the SMILES notation for magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide?

The canonical SMILES for magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide is C.C.C1CCOC1.CON(C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4cc(F)cc(F)c4)CC[C@@H]32)C1.Fc1c[c-]cc(F)c1.[Br-].[Mg+2].

What is the InChIKey of magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide?

The InChIKey is JUAMHSGIYAWCNL-WZHVNVRISA-M. The full InChI is InChI=1S/C26H34F2O2.C22H37NO3.C6H3F2.C4H8O.2CH4.BrH.Mg/c1-25(30)9-7-19-15(14-25)3-4-21-20(19)8-10-26(2)22(21)5-6-23(26)24(29)16-11-17(27)13-18(28)12-16;1-21(25)11-9-15-14(13-21)5-6-17-16(15)10-12-22(2)18(17)7-8-19(22)20(24)23(3)26-4;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;;;;/h11-13,15,19-23,30H,3-10,14H2,1-2H3;14-19,25H,5-13H2,1-4H3;2-4H;1-4H2;2*1H4;1H;/q;;-1;;;;;+2/p-1/t15-,19+,20-,21-,22+,23-,25-,26+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1.

What are the key properties of magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide?

magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide has a molecular weight of 1101.58 g/mol, XLogP of 10.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;1,3-difluorobenzene-5-ide;(3,5-difluorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone;(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N-methoxy-N,3,13-trimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide;methane;oxolane;bromide is sourced from PubChem (CID 161285178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).