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

C56H88BrN5O4 — CID 157469625

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

2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane (PubChem CID 157469625) has the molecular formula C56H88BrN5O4 and a molecular weight of 975.25 g/mol. Its IUPAC name is 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane.

Molecular Properties

• Compound Name: 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane
• PubChem CID: 157469625
• Molecular Formula: C56H88BrN5O4
• Molecular Weight: 975.25 g/mol
• Exact Mass: 973.60
• IUPAC Name: 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane
• SMILES: C.C.C.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnc(C#N)c4)CC[C@@H]32)C1.[C-]#[N+]C1=CCC=N1
• InChI: InChI=1S/C26H37N3O2.C22H35BrO2.C5H4N2.3CH4/c1-24(31)10-11-25(2)17(12-24)4-5-19-20-6-7-22(26(20,3)9-8-21(19)25)23(30)15-29-14-18(13-27)28-16-29;1-20(25)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(24)13-23)22(16,3)9-8-17(15)21;1-6-5-3-2-4-7-5;;;/h14,16-17,19-22,31H,4-12,15H2,1-3H3;14-18,25H,4-13H2,1-3H3;3-4H,2H2;3*1H4/t17-,19+,20+,21+,22-,24-,25+,26+;14-,15+,16+,17+,18-,20-,21+,22+;;;;/m11..../s1
• InChIKey: BUWLRBHPNHZOTM-WGLNGDGRSA-N
• XLogP: 13.22
• TPSA: 132.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.25
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane (CID 157469625) is 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane.

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

The canonical SMILES for 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane is C.C.C.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)CBr)CC[C@@H]32)C1.C[C@@]1(O)CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnc(C#N)c4)CC[C@@H]32)C1.[C-]#[N+]C1=CCC=N1.

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

The InChIKey is BUWLRBHPNHZOTM-WGLNGDGRSA-N. The full InChI is InChI=1S/C26H37N3O2.C22H35BrO2.C5H4N2.3CH4/c1-24(31)10-11-25(2)17(12-24)4-5-19-20-6-7-22(26(20,3)9-8-21(19)25)23(30)15-29-14-18(13-27)28-16-29;1-20(25)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(24)13-23)22(16,3)9-8-17(15)21;1-6-5-3-2-4-7-5;;;/h14,16-17,19-22,31H,4-12,15H2,1-3H3;14-18,25H,4-13H2,1-3H3;3-4H,2H2;3*1H4/t17-,19+,20+,21+,22-,24-,25+,26+;14-,15+,16+,17+,18-,20-,21+,22+;;;;/m11..../s1.

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

2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane has a molecular weight of 975.25 g/mol, XLogP of 13.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone;1-[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]imidazole-4-carbonitrile;5-isocyano-3H-pyrrole;methane is sourced from PubChem (CID 157469625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).