18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

C34H43NO3 — CID 162830259

About 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol

18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 162830259) has the molecular formula C34H43NO3 and a molecular weight of 513.72 g/mol. Its IUPAC name is 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

• Compound Name: 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
• PubChem CID: 162830259
• Molecular Formula: C34H43NO3
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.32
• IUPAC Name: 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol
• SMILES: CC1(C)OC23CCC1C(N)(CCO)C2C#CCc1cc(O)ccc1CC1CC3CCC1Cc1ccccc1
• InChI: InChI=1S/C34H43NO3/c1-32(2)30-15-16-34(38-32)28-13-11-25(19-23-7-4-3-5-8-23)27(21-28)20-26-12-14-29(37)22-24(26)9-6-10-31(34)33(30,35)17-18-36/h3-5,7-8,12,14,22,25,27-28,30-31,36-37H,9,11,13,15-21,35H2,1-2H3
• InChIKey: OLNDRLNKZYCJDF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 75.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?

The IUPAC name of 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol (CID 162830259) is 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol.

What is the SMILES notation for 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?

The canonical SMILES for 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is CC1(C)OC23CCC1C(N)(CCO)C2C#CCc1cc(O)ccc1CC1CC3CCC1Cc1ccccc1.

What is the InChIKey of 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?

The InChIKey is OLNDRLNKZYCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO3/c1-32(2)30-15-16-34(38-32)28-13-11-25(19-23-7-4-3-5-8-23)27(21-28)20-26-12-14-29(37)22-24(26)9-6-10-31(34)33(30,35)17-18-36/h3-5,7-8,12,14,22,25,27-28,30-31,36-37H,9,11,13,15-21,35H2,1-2H3.

What are the key properties of 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol?

18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 513.72 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-amino-5-benzyl-18-(2-hydroxyethyl)-20,20-dimethyl-21-oxapentacyclo[17.2.2.12,6.01,17.08,13]tetracosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 162830259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).