[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate

C41H62N2O15 — CID 71473755

About [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate

[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate (PubChem CID 71473755) has the molecular formula C41H62N2O15 and a molecular weight of 822.95 g/mol. Its IUPAC name is [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
• PubChem CID: 71473755
• Molecular Formula: C41H62N2O15
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.42
• IUPAC Name: [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCC(O)CNC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
• InChI: InChI=1S/C41H62N2O15/c1-21-7-9-28-23(3)34(51-36-40(28)26(21)15-17-38(5,53-36)55-57-40)49-32(47)13-11-30(45)42-19-25(44)20-43-31(46)12-14-33(48)50-35-24(4)29-10-8-22(2)27-16-18-39(6)54-37(52-35)41(27,29)58-56-39/h21-29,34-37,44H,7-20H2,1-6H3,(H,42,45)(H,43,46)/t21-,22-,23-,24-,25?,26+,27+,28?,29?,34-,35-,36-,37-,38+,39+,40-,41-/m1/s1
• InChIKey: VRUKDHMAYCUSLJ-GWJUDEJHSA-N
• XLogP: 3.64
• TPSA: 204.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate?

The IUPAC name of [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate (CID 71473755) is [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate.

What is the SMILES notation for [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate?

The canonical SMILES for [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)NCC(O)CNC(=O)CCC(=O)O[C@@H]3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CCC([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4.

What is the InChIKey of [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate?

The InChIKey is VRUKDHMAYCUSLJ-GWJUDEJHSA-N. The full InChI is InChI=1S/C41H62N2O15/c1-21-7-9-28-23(3)34(51-36-40(28)26(21)15-17-38(5,53-36)55-57-40)49-32(47)13-11-30(45)42-19-25(44)20-43-31(46)12-14-33(48)50-35-24(4)29-10-8-22(2)27-16-18-39(6)54-37(52-35)41(27,29)58-56-39/h21-29,34-37,44H,7-20H2,1-6H3,(H,42,45)(H,43,46)/t21-,22-,23-,24-,25?,26+,27+,28?,29?,34-,35-,36-,37-,38+,39+,40-,41-/m1/s1.

What are the key properties of [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate?

[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate has a molecular weight of 822.95 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[2-hydroxy-3-[[4-oxo-4-[[(1S,4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoyl]amino]propyl]amino]-4-oxobutanoate is sourced from PubChem (CID 71473755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).