[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate

C29H47BrO2 — CID 125030923

About [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate

[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate (PubChem CID 125030923) has the molecular formula C29H47BrO2 and a molecular weight of 507.60 g/mol. Its IUPAC name is [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
• PubChem CID: 125030923
• Molecular Formula: C29H47BrO2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 506.28
• IUPAC Name: [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]21C
• InChI: InChI=1S/C29H47BrO2/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(32-26(31)17-30)29-16-20(29)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25H,6-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m0/s1
• InChIKey: KHVIWBCFNVESQF-QZHINXAGSA-N
• XLogP: 8.02
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate?

The IUPAC name of [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate (CID 125030923) is [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate.

What is the SMILES notation for [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate?

The canonical SMILES for [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(=O)CBr)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]21C.

What is the InChIKey of [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate?

The InChIKey is KHVIWBCFNVESQF-QZHINXAGSA-N. The full InChI is InChI=1S/C29H47BrO2/c1-18(2)7-6-8-19(3)22-9-10-23-21-15-25(32-26(31)17-30)29-16-20(29)11-14-28(29,5)24(21)12-13-27(22,23)4/h18-25H,6-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25-,27+,28+,29-/m0/s1.

What are the key properties of [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate?

[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate has a molecular weight of 507.60 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate is sourced from PubChem (CID 125030923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).