[5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C28H45NO7 — CID 123539846

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

[5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 123539846) has the molecular formula C28H45NO7 and a molecular weight of 507.67 g/mol. Its IUPAC name is [5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-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-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 123539846
• Molecular Formula: C28H45NO7
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.32
• IUPAC Name: [5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-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=CC2OC(C)(O)CC(C)(C)C2O)OC1C
• InChI: InChI=1S/C28H45NO7/c1-17(10-13-24-26(32)27(6,7)16-28(8,33)36-24)9-12-23-18(2)15-22(20(4)35-23)29-25(31)14-11-19(3)34-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)
• InChIKey: DOCGCOXJFWNZPH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	3.57
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-(3,6-dihydroxy-4,4,6-trimethyloxan-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-(3,6-dihydroxy-4,4,6-trimethyloxan-2-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 123539846) is [5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-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-(3,6-dihydroxy-4,4,6-trimethyloxan-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-(3,6-dihydroxy-4,4,6-trimethyloxan-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=CC2OC(C)(O)CC(C)(C)C2O)OC1C.

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

The InChIKey is DOCGCOXJFWNZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO7/c1-17(10-13-24-26(32)27(6,7)16-28(8,33)36-24)9-12-23-18(2)15-22(20(4)35-23)29-25(31)14-11-19(3)34-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31).

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

[5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-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 507.67 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[5-(3,6-dihydroxy-4,4,6-trimethyloxan-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 123539846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).