[(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate

C31H48O3 — CID 166116626

About [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate

[(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate (PubChem CID 166116626) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate
• PubChem CID: 166116626
• Molecular Formula: C31H48O3
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@@H](CCCC(C)C)C[C@@]54CC[C@@H]32)C1
• InChI: InChI=1S/C31H48O3/c1-20(2)6-5-7-22-19-31-17-15-27-25(28(31)12-11-26(22)31)10-9-23-18-24(14-16-30(23,27)4)34-29(33)13-8-21(3)32/h9,20,22,24-28H,5-8,10-19H2,1-4H3/t22-,24-,25+,26+,27-,28-,30-,31-/m0/s1
• InChIKey: XNRRAJSBWQDGQF-ICDGWRNXSA-N
• XLogP: 7.67
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate?

The IUPAC name of [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate (CID 166116626) is [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate.

What is the SMILES notation for [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate?

The canonical SMILES for [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@@H](CCCC(C)C)C[C@@]54CC[C@@H]32)C1.

What is the InChIKey of [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate?

The InChIKey is XNRRAJSBWQDGQF-ICDGWRNXSA-N. The full InChI is InChI=1S/C31H48O3/c1-20(2)6-5-7-22-19-31-17-15-27-25(28(31)12-11-26(22)31)10-9-23-18-24(14-16-30(23,27)4)34-29(33)13-8-21(3)32/h9,20,22,24-28H,5-8,10-19H2,1-4H3/t22-,24-,25+,26+,27-,28-,30-,31-/m0/s1.

What are the key properties of [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate?

[(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate has a molecular weight of 468.72 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5R,6S,8S,11S,12R,15S)-12-methyl-6-(4-methylpentyl)-15-pentacyclo[9.8.0.02,8.05,8.012,17]nonadec-17-enyl] 4-oxopentanoate is sourced from PubChem (CID 166116626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).