[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate

C54H78N2O10 — CID 58319791

About [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate

[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate (PubChem CID 58319791) has the molecular formula C54H78N2O10 and a molecular weight of 915.22 g/mol. Its IUPAC name is [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate.

Molecular Properties

• Compound Name: [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate
• PubChem CID: 58319791
• Molecular Formula: C54H78N2O10
• Molecular Weight: 915.22 g/mol
• Exact Mass: 914.57
• IUPAC Name: [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate
• SMILES: C=CC(=O)OCC1CC2CC1C1CC(COC(=O)CCN(CC3CC4C5CC(CN(CCC(=O)OCC6CC7C8CC(COC(=O)C=C)C(C8)C7C6)C(=O)CC)C(C5)C4C3)C(=O)CC)CC21
• InChI: InChI=1S/C54H78N2O10/c1-5-49(57)55(11-9-53(61)63-27-32-15-41-35-20-38(29-65-51(59)7-3)44(23-35)47(41)17-32)25-31-13-40-34-19-37(43(22-34)46(40)14-31)26-56(50(58)6-2)12-10-54(62)64-28-33-16-42-36-21-39(30-66-52(60)8-4)45(24-36)48(42)18-33/h7-8,31-48H,3-6,9-30H2,1-2H3
• InChIKey: GVIBTZVVVLIYLC-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 145.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.22
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate?

The IUPAC name of [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate (CID 58319791) is [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate.

What is the SMILES notation for [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate?

The canonical SMILES for [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate is C=CC(=O)OCC1CC2CC1C1CC(COC(=O)CCN(CC3CC4C5CC(CN(CCC(=O)OCC6CC7C8CC(COC(=O)C=C)C(C8)C7C6)C(=O)CC)C(C5)C4C3)C(=O)CC)CC21.

What is the InChIKey of [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate?

The InChIKey is GVIBTZVVVLIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78N2O10/c1-5-49(57)55(11-9-53(61)63-27-32-15-41-35-20-38(29-65-51(59)7-3)44(23-35)47(41)17-32)25-31-13-40-34-19-37(43(22-34)46(40)14-31)26-56(50(58)6-2)12-10-54(62)64-28-33-16-42-36-21-39(30-66-52(60)8-4)45(24-36)48(42)18-33/h7-8,31-48H,3-6,9-30H2,1-2H3.

What are the key properties of [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate?

[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate has a molecular weight of 915.22 g/mol, XLogP of 7.68, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methyl 3-[[8-[[[3-oxo-3-[[8-(prop-2-enoyloxymethyl)-4-tricyclo[5.2.1.02,6]decanyl]methoxy]propyl]-propanoylamino]methyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl-propanoylamino]propanoate is sourced from PubChem (CID 58319791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).