(1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane

C30H51NO8 — CID 10792840

About (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane

(1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane (PubChem CID 10792840) has the molecular formula C30H51NO8 and a molecular weight of 553.74 g/mol. Its IUPAC name is (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane.

Molecular Properties

• Compound Name: (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane
• PubChem CID: 10792840
• Molecular Formula: C30H51NO8
• Molecular Weight: 553.74 g/mol
• Exact Mass: 553.36
• IUPAC Name: (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane
• SMILES: CCCCOC[C@H]1O[C@H](OC)[C@@H]2OCCOCCN(Cc3ccccc3)CCOCCO[C@H]2[C@@H]1OCCCC
• InChI: InChI=1S/C30H51NO8/c1-4-6-15-35-24-26-27(36-16-7-5-2)28-29(30(32-3)39-26)38-22-20-34-18-14-31(13-17-33-19-21-37-28)23-25-11-9-8-10-12-25/h8-12,26-30H,4-7,13-24H2,1-3H3/t26-,27-,28+,29-,30+/m1/s1
• InChIKey: KOWCWGPRJNDZFV-RLXMVLCYSA-N
• XLogP: 3.68
• TPSA: 77.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.74
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
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 (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane?

The IUPAC name of (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane (CID 10792840) is (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane.

What is the SMILES notation for (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane?

The canonical SMILES for (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane is CCCCOC[C@H]1O[C@H](OC)[C@@H]2OCCOCCN(Cc3ccccc3)CCOCCO[C@H]2[C@@H]1OCCCC.

What is the InChIKey of (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane?

The InChIKey is KOWCWGPRJNDZFV-RLXMVLCYSA-N. The full InChI is InChI=1S/C30H51NO8/c1-4-6-15-35-24-26-27(36-16-7-5-2)28-29(30(32-3)39-26)38-22-20-34-18-14-31(13-17-33-19-21-37-28)23-25-11-9-8-10-12-25/h8-12,26-30H,4-7,13-24H2,1-3H3/t26-,27-,28+,29-,30+/m1/s1.

What are the key properties of (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane?

(1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane has a molecular weight of 553.74 g/mol, XLogP of 3.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,15R,16S,18R,19R)-8-benzyl-19-butoxy-18-(butoxymethyl)-16-methoxy-2,5,11,14,17-pentaoxa-8-azabicyclo[13.4.0]nonadecane is sourced from PubChem (CID 10792840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).