[8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate

C34H39NO11 — CID 78097888

About [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate

[8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (PubChem CID 78097888) has the molecular formula C34H39NO11 and a molecular weight of 637.68 g/mol. Its IUPAC name is [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
• PubChem CID: 78097888
• Molecular Formula: C34H39NO11
• Molecular Weight: 637.68 g/mol
• Exact Mass: 637.25
• IUPAC Name: [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
• SMILES: CC(=O)OCC12C(OC(=O)C=Cc3ccccc3)CCC(C)(O)C13OC(C)(C)C(C(OC(C)=O)C2OC(=O)c1cccnc1)C3O
• InChI: InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3
• InChIKey: NNKJYMDNJZVRFF-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 167.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.68
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

The IUPAC name of [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate (CID 78097888) is [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate.

What is the SMILES notation for [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

The canonical SMILES for [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is CC(=O)OCC12C(OC(=O)C=Cc3ccccc3)CCC(C)(O)C13OC(C)(C)C(C(OC(C)=O)C2OC(=O)c1cccnc1)C3O.

What is the InChIKey of [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

The InChIKey is NNKJYMDNJZVRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO11/c1-20(36)42-19-33-24(44-25(38)14-13-22-10-7-6-8-11-22)15-16-32(5,41)34(33)28(39)26(31(3,4)46-34)27(43-21(2)37)29(33)45-30(40)23-12-9-17-35-18-23/h6-14,17-18,24,26-29,39,41H,15-16,19H2,1-5H3.

What are the key properties of [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate?

[8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate has a molecular weight of 637.68 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-5-(3-phenylprop-2-enoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate is sourced from PubChem (CID 78097888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).