magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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

C62H94BrMgNO10 — CID 157491001

About magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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 157491001) has the molecular formula C62H94BrMgNO10 and a molecular weight of 1117.64 g/mol. Its IUPAC name is magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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: 157491001
• Molecular Formula: C62H94BrMgNO10
• Molecular Weight: 1117.64 g/mol
• Exact Mass: 1115.59
• IUPAC Name: magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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)c4ccc5c(c4)OCO5)CC[C@@H]32)C1.[Br-].[Mg+2].[c-]1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H36O4.C22H37NO3.C7H5O2.C4H8O.2CH4.BrH.Mg/c1-26(29)11-9-18-17(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(28)16-4-8-23-24(13-16)31-15-30-23;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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;;;;/h4,8,13,17-22,29H,3,5-7,9-12,14-15H2,1-2H3;14-19,25H,5-13H2,1-4H3;1,3-4H,5H2;1-4H2;2*1H4;1H;/q;;-1;;;;;+2/p-1/t17-,18+,19-,20-,21+,22-,26-,27+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1
• InChIKey: OLGDLDLFJILKTO-FGYFJDJASA-M
• XLogP: 9.55
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.64
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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 157491001) is magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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)c4ccc5c(c4)OCO5)CC[C@@H]32)C1.[Br-].[Mg+2].[c-]1ccc2c(c1)OCO2.

What is the InChIKey of magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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 OLGDLDLFJILKTO-FGYFJDJASA-M. The full InChI is InChI=1S/C27H36O4.C22H37NO3.C7H5O2.C4H8O.2CH4.BrH.Mg/c1-26(29)11-9-18-17(14-26)3-5-20-19(18)10-12-27(2)21(20)6-7-22(27)25(28)16-4-8-23-24(13-16)31-15-30-23;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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-5-3-1;;;;/h4,8,13,17-22,29H,3,5-7,9-12,14-15H2,1-2H3;14-19,25H,5-13H2,1-4H3;1,3-4H,5H2;1-4H2;2*1H4;1H;/q;;-1;;;;;+2/p-1/t17-,18+,19-,20-,21+,22-,26-,27+;14-,15+,16-,17-,18+,19-,21-,22+;;;;;;/m11....../s1.

What are the key properties of magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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 1117.64 g/mol, XLogP of 9.55, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;5H-1,3-benzodioxol-5-ide;1,3-benzodioxol-5-yl-[(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 157491001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).