1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile

C72H115BrN6O7 — CID 167701238

About 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile

1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile (PubChem CID 167701238) has the molecular formula C72H115BrN6O7 and a molecular weight of 1256.65 g/mol. Its IUPAC name is 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
• PubChem CID: 167701238
• Molecular Formula: C72H115BrN6O7
• Molecular Weight: 1256.65 g/mol
• Exact Mass: 1254.80
• IUPAC Name: 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile
• SMILES: C.C.C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)C[C@@H]4[C@H]3CC[C@]12C.CO.C[C@]1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@H]2C1.C[C@]1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)Cn5cc(C#N)cn5)CC[C@@H]34)[C@H]2C1.N#Cc1cn[nH]c1
• InChI: InChI=1S/C24H33N3O2.C20H31BrO2.C20H32O2.C4H3N3.CH4O.3CH4/c1-23(29)9-16-3-4-18-17(19(16)10-23)7-8-24(2)20(18)5-6-21(24)22(28)14-27-13-15(11-25)12-26-27;1-19(23)9-12-3-4-14-13(15(12)10-19)7-8-20(2)16(14)5-6-17(20)18(22)11-21;1-12(21)17-6-7-18-15-5-4-13-10-19(2,22)11-16(13)14(15)8-9-20(17,18)3;5-1-4-2-6-7-3-4;1-2;;;/h12-13,16-21,29H,3-10,14H2,1-2H3;12-17,23H,3-11H2,1-2H3;13-18,22H,4-11H2,1-3H3;2-3H,(H,6,7);2H,1H3;3*1H4/t16-,17+,18-,19+,20+,21-,23+,24+;12-,13+,14-,15+,16+,17-,19+,20+;13-,14+,15-,16+,17-,18+,19+,20-;;;;;/m111...../s1
• InChIKey: YKNHIVHDDYMZFB-MBUSWVAZSA-N
• XLogP: 14.54
• TPSA: 226.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.65
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The IUPAC name of 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile (CID 167701238) is 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The canonical SMILES for 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile is C.C.C.CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)C[C@@H]4[C@H]3CC[C@]12C.CO.C[C@]1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CBr)CC[C@@H]34)[C@H]2C1.C[C@]1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)Cn5cc(C#N)cn5)CC[C@@H]34)[C@H]2C1.N#Cc1cn[nH]c1.

What is the InChIKey of 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

The InChIKey is YKNHIVHDDYMZFB-MBUSWVAZSA-N. The full InChI is InChI=1S/C24H33N3O2.C20H31BrO2.C20H32O2.C4H3N3.CH4O.3CH4/c1-23(29)9-16-3-4-18-17(19(16)10-23)7-8-24(2)20(18)5-6-21(24)22(28)14-27-13-15(11-25)12-26-27;1-19(23)9-12-3-4-14-13(15(12)10-19)7-8-20(2)16(14)5-6-17(20)18(22)11-21;1-12(21)17-6-7-18-15-5-4-13-10-19(2,22)11-16(13)14(15)8-9-20(17,18)3;5-1-4-2-6-7-3-4;1-2;;;/h12-13,16-21,29H,3-10,14H2,1-2H3;12-17,23H,3-11H2,1-2H3;13-18,22H,4-11H2,1-3H3;2-3H,(H,6,7);2H,1H3;3*1H4/t16-,17+,18-,19+,20+,21-,23+,24+;12-,13+,14-,15+,16+,17-,19+,20+;13-,14+,15-,16+,17-,18+,19+,20-;;;;;/m111...../s1.

What are the key properties of 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile?

1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile has a molecular weight of 1256.65 g/mol, XLogP of 14.54, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-bromoethanone;1-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]ethanone;1-[2-[(2S,3aS,3bR,5aS,6S,8aS,8bR,10aR)-2-hydroxy-2,5a-dimethyl-1,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-oxoethyl]pyrazole-4-carbonitrile;methane;methanol;1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 167701238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).