2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile

C78H121BrN6O7 — CID 167633072

About 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile

2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile (PubChem CID 167633072) has the molecular formula C78H121BrN6O7 and a molecular weight of 1334.76 g/mol. Its IUPAC name is 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile
• PubChem CID: 167633072
• Molecular Formula: C78H121BrN6O7
• Molecular Weight: 1334.76 g/mol
• Exact Mass: 1332.85
• IUPAC Name: 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile
• SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CCC[C@]4(C)[C@H]3CC[C@]12C.CO.C[C@@]1(O)CCC[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)CCC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.N#Cc1cn[nH]c1
• InChI: InChI=1S/C27H39N3O2.C23H37BrO2.C23H38O2.C4H3N3.CH4O/c1-25(32)10-4-11-26(2)19(13-25)5-6-20-21-7-8-23(27(21,3)12-9-22(20)26)24(31)17-30-16-18(14-28)15-29-30;1-21(26)10-4-11-22(2)15(13-21)5-6-16-17-7-8-19(20(25)14-24)23(17,3)12-9-18(16)22;1-15(24)18-8-9-19-17-7-6-16-14-21(2,25)11-5-12-22(16,3)20(17)10-13-23(18,19)4;5-1-4-2-6-7-3-4;1-2/h15-16,19-23,32H,4-13,17H2,1-3H3;15-19,26H,4-14H2,1-3H3;16-20,25H,5-14H2,1-4H3;2-3H,(H,6,7);2H,1H3/t19-,20-,21-,22-,23+,25+,26-,27-;15-,16-,17-,18-,19+,21+,22-,23-;16-,17-,18+,19-,20-,21+,22-,23+;;/m000../s1
• InChIKey: OBWHFNHRKSKAMO-ZIHZFVLTSA-N
• XLogP: 16.14
• TPSA: 226.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.76
LogP ≤ 5	16.14
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 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile?

The IUPAC name of 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile (CID 167633072) is 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile.

What is the SMILES notation for 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile?

The canonical SMILES for 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CCC[C@]4(C)[C@H]3CC[C@]12C.CO.C[C@@]1(O)CCC[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)CCC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1.N#Cc1cn[nH]c1.

What is the InChIKey of 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile?

The InChIKey is OBWHFNHRKSKAMO-ZIHZFVLTSA-N. The full InChI is InChI=1S/C27H39N3O2.C23H37BrO2.C23H38O2.C4H3N3.CH4O/c1-25(32)10-4-11-26(2)19(13-25)5-6-20-21-7-8-23(27(21,3)12-9-22(20)26)24(31)17-30-16-18(14-28)15-29-30;1-21(26)10-4-11-22(2)15(13-21)5-6-16-17-7-8-19(20(25)14-24)23(17,3)12-9-18(16)22;1-15(24)18-8-9-19-17-7-6-16-14-21(2,25)11-5-12-22(16,3)20(17)10-13-23(18,19)4;5-1-4-2-6-7-3-4;1-2/h15-16,19-23,32H,4-13,17H2,1-3H3;15-19,26H,4-14H2,1-3H3;16-20,25H,5-14H2,1-4H3;2-3H,(H,6,7);2H,1H3/t19-,20-,21-,22-,23+,25+,26-,27-;15-,16-,17-,18-,19+,21+,22-,23-;16-,17-,18+,19-,20-,21+,22-,23+;;/m000../s1.

What are the key properties of 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile?

2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile has a molecular weight of 1334.76 g/mol, XLogP of 16.14, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]ethanone;1-[2-[(1S,2S,6R,8S,11R,12S,15S,16S)-6-hydroxy-2,6,16-trimethyl-15-tetracyclo[9.7.0.02,8.012,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile;methanol;1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 167633072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).