13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone

C33H59N5O9 — CID 656470

About 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone

13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone (PubChem CID 656470) has the molecular formula C33H59N5O9 and a molecular weight of 669.86 g/mol. Its IUPAC name is 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone.

Molecular Properties

• Compound Name: 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone
• PubChem CID: 656470
• Molecular Formula: C33H59N5O9
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.43
• IUPAC Name: 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone
• SMILES: CCCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)CC(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C
• InChI: InChI=1S/C33H59N5O9/c1-9-11-12-13-14-25-21(6)33(46)38(8)24(15-19(3)4)30(43)37-28(20(5)10-2)32(45)35-23(18-39)16-26(41)36-29(22(7)40)31(44)34-17-27(42)47-25/h19-25,28-29,39-40H,9-18H2,1-8H3,(H,34,44)(H,35,45)(H,36,41)(H,37,43)
• InChIKey: QFGUPICSJMTWLU-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone?

The IUPAC name of 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone (CID 656470) is 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone.

What is the SMILES notation for 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone?

The canonical SMILES for 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone is CCCCCCC1OC(=O)CNC(=O)C(C(C)O)NC(=O)CC(CO)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)N(C)C(=O)C1C.

What is the InChIKey of 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone?

The InChIKey is QFGUPICSJMTWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N5O9/c1-9-11-12-13-14-25-21(6)33(46)38(8)24(15-19(3)4)30(43)37-28(20(5)10-2)32(45)35-23(18-39)16-26(41)36-29(22(7)40)31(44)34-17-27(42)47-25/h19-25,28-29,39-40H,9-18H2,1-8H3,(H,34,44)(H,35,45)(H,36,41)(H,37,43).

What are the key properties of 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone?

13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone has a molecular weight of 669.86 g/mol, XLogP of 0.77, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-butan-2-yl-20-hexyl-6-(1-hydroxyethyl)-10-(hydroxymethyl)-17,19-dimethyl-16-(2-methylpropyl)-1-oxa-4,7,11,14,17-pentazacycloicosane-2,5,8,12,15,18-hexone is sourced from PubChem (CID 656470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).