[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

C24H37BrO3 — CID 91553933

About [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate

[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (PubChem CID 91553933) has the molecular formula C24H37BrO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
• PubChem CID: 91553933
• Molecular Formula: C24H37BrO3
• Molecular Weight: 453.46 g/mol
• Exact Mass: 452.19
• IUPAC Name: [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]24[C@@H](CC[C@H](Br)[C@@H]2O)CC[C@@H]34)C1
• InChI: InChI=1S/C24H37BrO3/c1-14(26)28-17-9-11-23(2)16(13-17)3-6-18-19(23)10-12-24-15(4-7-20(18)24)5-8-21(25)22(24)27/h15-22,27H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1
• InChIKey: AQNCGXDOULOLRC-ULQOMZCQSA-N
• XLogP: 5.48
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?

The IUPAC name of [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate (CID 91553933) is [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate.

What is the SMILES notation for [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?

The canonical SMILES for [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]24[C@@H](CC[C@H](Br)[C@@H]2O)CC[C@@H]34)C1.

What is the InChIKey of [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?

The InChIKey is AQNCGXDOULOLRC-ULQOMZCQSA-N. The full InChI is InChI=1S/C24H37BrO3/c1-14(26)28-17-9-11-23(2)16(13-17)3-6-18-19(23)10-12-24-15(4-7-20(18)24)5-8-21(25)22(24)27/h15-22,27H,3-13H2,1-2H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24-/m1/s1.

What are the key properties of [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate?

[(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate has a molecular weight of 453.46 g/mol, XLogP of 5.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R,8S,9R,10R,13S,14S,17R,19S)-8-bromo-9-hydroxy-14-methyl-17-pentacyclo[11.8.0.02,10.05,10.014,19]henicosanyl] acetate is sourced from PubChem (CID 91553933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).