[(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

C27H37NO9 — CID 124917879

About [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate

[(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 124917879) has the molecular formula C27H37NO9 and a molecular weight of 519.59 g/mol. Its IUPAC name is [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
• PubChem CID: 124917879
• Molecular Formula: C27H37NO9
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
• SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
• InChI: InChI=1S/C27H37NO9/c1-15-4-6-19-16(2)24(34-25-27(19)18(15)10-12-26(3,35-25)36-37-27)33-23(32)9-8-22(31)28-13-11-17-5-7-20(29)21(30)14-17/h5,7,14-16,18-19,24-25,29-30H,4,6,8-13H2,1-3H3,(H,28,31)/t15-,16-,18-,19+,24-,25-,26-,27-/m1/s1
• InChIKey: LBQUZEGPLOWJBH-WZRPYEHJSA-N
• XLogP: 3.29
• TPSA: 132.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The IUPAC name of [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate (CID 124917879) is [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate.

What is the SMILES notation for [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The canonical SMILES for [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate is C[C@H]1[C@H](OC(=O)CCC(=O)NCCc2ccc(O)c(O)c2)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.

What is the InChIKey of [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

The InChIKey is LBQUZEGPLOWJBH-WZRPYEHJSA-N. The full InChI is InChI=1S/C27H37NO9/c1-15-4-6-19-16(2)24(34-25-27(19)18(15)10-12-26(3,35-25)36-37-27)33-23(32)9-8-22(31)28-13-11-17-5-7-20(29)21(30)14-17/h5,7,14-16,18-19,24-25,29-30H,4,6,8-13H2,1-3H3,(H,28,31)/t15-,16-,18-,19+,24-,25-,26-,27-/m1/s1.

What are the key properties of [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate?

[(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 519.59 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,8S,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-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 124917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).