[6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate

C33H51NO4 — CID 3651773

About [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate

[6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate (PubChem CID 3651773) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate.

Molecular Properties

• Compound Name: [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
• PubChem CID: 3651773
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate
• SMILES: CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3(C)OC(CCC(C)CNC(C)=O)=C(C)C32)C1
• InChI: InChI=1S/C33H51NO4/c1-8-29(36)37-24-13-15-31(5)23(17-24)10-11-25-26(31)14-16-32(6)27(25)18-33(7)30(32)21(3)28(38-33)12-9-20(2)19-34-22(4)35/h10,20,24-27,30H,8-9,11-19H2,1-7H3,(H,34,35)
• InChIKey: HUHAAEUCEKEPLC-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

The IUPAC name of [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate (CID 3651773) is [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate.

What is the SMILES notation for [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

The canonical SMILES for [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate is CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3(C)OC(CCC(C)CNC(C)=O)=C(C)C32)C1.

What is the InChIKey of [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

The InChIKey is HUHAAEUCEKEPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO4/c1-8-29(36)37-24-13-15-31(5)23(17-24)10-11-25-26(31)14-16-32(6)27(25)18-33(7)30(32)21(3)28(38-33)12-9-20(2)19-34-22(4)35/h10,20,24-27,30H,8-9,11-19H2,1-7H3,(H,34,35).

What are the key properties of [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate?

[6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate has a molecular weight of 525.77 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-acetamido-3-methylbutyl)-4,7,9,13-tetramethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl] propanoate is sourced from PubChem (CID 3651773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).