[(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate

C29H38O5 — CID 11798434

About [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate

[(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate (PubChem CID 11798434) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate.

Molecular Properties

• Compound Name: [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate
• PubChem CID: 11798434
• Molecular Formula: C29H38O5
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.27
• IUPAC Name: [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate
• SMILES: CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C3C=C[C@H]4[C@H](C)[C@H](OC(=O)c5ccccc5)C3(CCC12)[C@@H]4O
• InChI: InChI=1S/C29H38O5/c1-18-21-11-12-23-28(4)15-8-14-27(3,17-33-19(2)30)22(28)13-16-29(23,24(21)31)25(18)34-26(32)20-9-6-5-7-10-20/h5-7,9-12,18,21-25,31H,8,13-17H2,1-4H3/t18-,21-,22?,23?,24+,25-,27+,28+,29?/m0/s1
• InChIKey: ZBBIYJFYUKUNAB-SGVPASHVSA-N
• XLogP: 5.18
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate?

The IUPAC name of [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate (CID 11798434) is [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate.

What is the SMILES notation for [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate?

The canonical SMILES for [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate is CC(=O)OC[C@@]1(C)CCC[C@@]2(C)C3C=C[C@H]4[C@H](C)[C@H](OC(=O)c5ccccc5)C3(CCC12)[C@@H]4O.

What is the InChIKey of [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate?

The InChIKey is ZBBIYJFYUKUNAB-SGVPASHVSA-N. The full InChI is InChI=1S/C29H38O5/c1-18-21-11-12-23-28(4)15-8-14-27(3,17-33-19(2)30)22(28)13-16-29(23,24(21)31)25(18)34-26(32)20-9-6-5-7-10-20/h5-7,9-12,18,21-25,31H,8,13-17H2,1-4H3/t18-,21-,22?,23?,24+,25-,27+,28+,29?/m0/s1.

What are the key properties of [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate?

[(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate has a molecular weight of 466.62 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,9R,13S,14S,15S,16R)-5-(acetyloxymethyl)-16-hydroxy-5,9,14-trimethyl-15-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] benzoate is sourced from PubChem (CID 11798434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).