[5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C27H44N2O6 — CID 123196703

About [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 123196703) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 123196703
• Molecular Formula: C27H44N2O6
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.32
• IUPAC Name: [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2CC(C)(O)CC(CN)O2)OC1C
• InChI: InChI=1S/C27H44N2O6/c1-17(7-10-22-14-27(6,32)15-23(16-28)35-22)8-11-25-18(2)13-24(20(4)34-25)29-26(31)12-9-19(3)33-21(5)30/h7-10,12,18-20,22-25,32H,11,13-16,28H2,1-6H3,(H,29,31)
• InChIKey: VWMNIWUDCBVAFR-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 120.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 123196703) is [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2CC(C)(O)CC(CN)O2)OC1C.

What is the InChIKey of [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is VWMNIWUDCBVAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-17(7-10-22-14-27(6,32)15-23(16-28)35-22)8-11-25-18(2)13-24(20(4)34-25)29-26(31)12-9-19(3)33-21(5)30/h7-10,12,18-20,22-25,32H,11,13-16,28H2,1-6H3,(H,29,31).

What are the key properties of [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 492.66 g/mol, XLogP of 2.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 123196703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).