18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol

C33H48N2O3 — CID 163098343

About 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol

18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol (PubChem CID 163098343) has the molecular formula C33H48N2O3 and a molecular weight of 520.76 g/mol. Its IUPAC name is 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol.

Molecular Properties

• Compound Name: 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol
• PubChem CID: 163098343
• Molecular Formula: C33H48N2O3
• Molecular Weight: 520.76 g/mol
• Exact Mass: 520.37
• IUPAC Name: 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol
• SMILES: CCCNCc1cc(O)cc2c1CC1CCCC(C1)C13CC4CCC(CO)C(N)(C4C(C)(C)O1)C3C#CC2
• InChI: InChI=1S/C33H48N2O3/c1-4-13-35-19-24-17-27(37)16-22-8-6-10-29-32(25-9-5-7-21(14-25)15-28(22)24)18-23-11-12-26(20-36)33(29,34)30(23)31(2,3)38-32/h16-17,21,23,25-26,29-30,35-37H,4-5,7-9,11-15,18-20,34H2,1-3H3
• InChIKey: ZOIWPCLAHBSEHW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 87.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol?

The IUPAC name of 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol (CID 163098343) is 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol.

What is the SMILES notation for 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol?

The canonical SMILES for 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol is CCCNCc1cc(O)cc2c1CC1CCCC(C1)C13CC4CCC(CO)C(N)(C4C(C)(C)O1)C3C#CC2.

What is the InChIKey of 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol?

The InChIKey is ZOIWPCLAHBSEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2O3/c1-4-13-35-19-24-17-27(37)16-22-8-6-10-29-32(25-9-5-7-21(14-25)15-28(22)24)18-23-11-12-26(20-36)33(29,34)30(23)31(2,3)38-32/h16-17,21,23,25-26,29-30,35-37H,4-5,7-9,11-15,18-20,34H2,1-3H3.

What are the key properties of 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol?

18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol has a molecular weight of 520.76 g/mol, XLogP of 4.70, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-amino-19-(hydroxymethyl)-24,24-dimethyl-9-(propylaminomethyl)-25-oxahexacyclo[20.3.1.12,6.01,17.08,13.018,23]heptacosa-8(13),9,11-trien-15-yn-11-ol is sourced from PubChem (CID 163098343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).