1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid

C32H51NO7 — CID 123601545

About 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid

1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid (PubChem CID 123601545) has the molecular formula C32H51NO7 and a molecular weight of 561.76 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
• PubChem CID: 123601545
• Molecular Formula: C32H51NO7
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.37
• IUPAC Name: 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid
• SMILES: CC(=CC=CC=CC(C)CC1CCC(O)CC1)C(O)CC1CCC(C)C(O)(CC(=O)N2CCCCC2C(=O)O)O1
• InChI: InChI=1S/C32H51NO7/c1-22(19-25-13-15-26(34)16-14-25)9-5-4-6-10-23(2)29(35)20-27-17-12-24(3)32(39,40-27)21-30(36)33-18-8-7-11-28(33)31(37)38/h4-6,9-10,22,24-29,34-35,39H,7-8,11-21H2,1-3H3,(H,37,38)
• InChIKey: AJLUKZKEQFFCRT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid (CID 123601545) is 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid is CC(=CC=CC=CC(C)CC1CCC(O)CC1)C(O)CC1CCC(C)C(O)(CC(=O)N2CCCCC2C(=O)O)O1.

What is the InChIKey of 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?

The InChIKey is AJLUKZKEQFFCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO7/c1-22(19-25-13-15-26(34)16-14-25)9-5-4-6-10-23(2)29(35)20-27-17-12-24(3)32(39,40-27)21-30(36)33-18-8-7-11-28(33)31(37)38/h4-6,9-10,22,24-29,34-35,39H,7-8,11-21H2,1-3H3,(H,37,38).

What are the key properties of 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid?

1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid has a molecular weight of 561.76 g/mol, XLogP of 4.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-hydroxy-6-[2-hydroxy-10-(4-hydroxycyclohexyl)-3,9-dimethyldeca-3,5,7-trienyl]-3-methyloxan-2-yl]acetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 123601545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).