[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate

C24H37NO8 — CID 44713143

About [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate

[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate (PubChem CID 44713143) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
• PubChem CID: 44713143
• Molecular Formula: C24H37NO8
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.25
• IUPAC Name: [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCC3CCCO3)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4
• InChI: InChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16?,17+,18?,21-,22-,23+,24?/m1/s1
• InChIKey: FGAZIYTVJQSGPZ-HIFOEAKJSA-N
• XLogP: 2.81
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate?

The IUPAC name of [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate (CID 44713143) is [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate.

What is the SMILES notation for [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate?

The canonical SMILES for [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCC3CCCO3)O[C@@H]3O[C@]4(C)CC[C@@H]1C23OO4.

What is the InChIKey of [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate?

The InChIKey is FGAZIYTVJQSGPZ-HIFOEAKJSA-N. The full InChI is InChI=1S/C24H37NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h14-18,21-22H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16?,17+,18?,21-,22-,23+,24?/m1/s1.

What are the key properties of [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate?

[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate has a molecular weight of 467.56 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-oxo-4-(oxolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 44713143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).