magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide

C113H146Br2MgO16 — CID 157401424

About magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide

magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide (PubChem CID 157401424) has the molecular formula C113H146Br2MgO16 and a molecular weight of 1944.51 g/mol. Its IUPAC name is magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide.

Molecular Properties

• Compound Name: magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide
• PubChem CID: 157401424
• Molecular Formula: C113H146Br2MgO16
• Molecular Weight: 1944.51 g/mol
• Exact Mass: 1940.88
• IUPAC Name: magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide
• SMILES: C#C.C#C[C@]1(O)C=CC2=C3CCC4CC(O)C=C[C@]4(C)C3CC[C@@]21C.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4C=CC(=O)[C@@]4(C)CCC32)C1.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4CC(Br)C5(OCCO5)[C@@]4(C)CCC32)C1.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4CCC5(OCCO5)[C@@]4(C)CCC32)C1.C[C@]12C=CC(O)CC1CCC1=C3C=CC4(OCCO4)[C@@]3(C)CCC12.[Br-].[C-]#C.[Mg+2]
• InChI: InChI=1S/C23H31BrO4.C23H32O4.C21H28O3.C21H26O3.C21H26O2.C2H2.C2H.BrH.Mg/c1-14(25)28-16-6-8-21(2)15(12-16)4-5-17-18(21)7-9-22(3)19(17)13-20(24)23(22)26-10-11-27-23;1-15(24)27-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)25-12-13-26-23;1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21;1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3;2*1-2;;/h6,8,15-16,18,20H,4-5,7,9-13H2,1-3H3;6,9,16-17,19H,4-5,7-8,10-14H2,1-3H3;5,7-8,10,14-15,17,22H,3-4,6,9,11-13H2,1-2H3;6-8,10,14-15,18H,4-5,9,11-12H2,1-3H3;1,7,9-10,12,14-15,17,22-23H,5-6,8,11,13H2,2-3H3;1-2H;1H;1H;/q;;;;;;-1;;+2/p-1/t15?,16?,18?,20?,21-,22-;16?,17?,19?,21-,22-;14?,15?,17?,19-,20-;14?,15?,18?,20-,21-;14?,15?,17?,19-,20-,21-;;;;/m00000..../s1
• InChIKey: DAVJRGHBYIHSFE-ASUPSOLASA-M
• XLogP: 17.81
• TPSA: 212.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.51
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide?

The IUPAC name of magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide (CID 157401424) is magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide.

What is the SMILES notation for magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide?

The canonical SMILES for magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide is C#C.C#C[C@]1(O)C=CC2=C3CCC4CC(O)C=C[C@]4(C)C3CC[C@@]21C.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4C=CC(=O)[C@@]4(C)CCC32)C1.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4CC(Br)C5(OCCO5)[C@@]4(C)CCC32)C1.CC(=O)OC1C=C[C@@]2(C)C(CCC3=C4CCC5(OCCO5)[C@@]4(C)CCC32)C1.C[C@]12C=CC(O)CC1CCC1=C3C=CC4(OCCO4)[C@@]3(C)CCC12.[Br-].[C-]#C.[Mg+2].

What is the InChIKey of magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide?

The InChIKey is DAVJRGHBYIHSFE-ASUPSOLASA-M. The full InChI is InChI=1S/C23H31BrO4.C23H32O4.C21H28O3.C21H26O3.C21H26O2.C2H2.C2H.BrH.Mg/c1-14(25)28-16-6-8-21(2)15(12-16)4-5-17-18(21)7-9-22(3)19(17)13-20(24)23(22)26-10-11-27-23;1-15(24)27-17-6-9-21(2)16(14-17)4-5-18-19(21)7-10-22(3)20(18)8-11-23(22)25-12-13-26-23;1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21;1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20;1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3;2*1-2;;/h6,8,15-16,18,20H,4-5,7,9-13H2,1-3H3;6,9,16-17,19H,4-5,7-8,10-14H2,1-3H3;5,7-8,10,14-15,17,22H,3-4,6,9,11-13H2,1-2H3;6-8,10,14-15,18H,4-5,9,11-12H2,1-3H3;1,7,9-10,12,14-15,17,22-23H,5-6,8,11,13H2,2-3H3;1-2H;1H;1H;/q;;;;;;-1;;+2/p-1/t15?,16?,18?,20?,21-,22-;16?,17?,19?,21-,22-;14?,15?,17?,19-,20-;14?,15?,18?,20-,21-;14?,15?,17?,19-,20-,21-;;;;/m00000..../s1.

What are the key properties of magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide?

magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide has a molecular weight of 1944.51 g/mol, XLogP of 17.81, 3 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;acetylene;[(10'R,13'S)-16'-bromo-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;[(10R,13S)-10,13-dimethyl-17-oxo-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthren-3-yl] acetate;[(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene]-3'-yl] acetate;(10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene]-3'-ol;ethyne;(10R,13S,17R)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,9,11,12-octahydrocyclopenta[a]phenanthrene-3,17-diol;bromide is sourced from PubChem (CID 157401424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).