[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate

C28H36N2O7 — CID 11092462

IUPAC[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N(C)C(C#N)c3ccccc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C28H36N2O7/c1-17-10-11-21-18(2)25(34-26-28(21)20(17)14-15-27(3,35-26)36-37-28)33-24(32)13-12-23(31)30(4)22(16-29)19-8-6-5-7-9-19/h5-9,17-18,20-22,25-26H,10-15H2,1-4H3/t17-,18-,20?,21?,22?,25-,26-,27+,28-/m1/s1
InChIKeyBLYPAAKYLIXBEU-XKINSVADSA-N
MW512.60 g/mol
LogP4.24
Rot. Bonds6

About [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate

[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate (PubChem CID 11092462) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate
PubChem CID11092462
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Name[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate
SMILESC[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N(C)C(C#N)c3ccccc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4
InChIInChI=1S/C28H36N2O7/c1-17-10-11-21-18(2)25(34-26-28(21)20(17)14-15-27(3,35-26)36-37-28)33-24(32)13-12-23(31)30(4)22(16-29)19-8-6-5-7-9-19/h5-9,17-18,20-22,25-26H,10-15H2,1-4H3/t17-,18-,20?,21?,22?,25-,26-,27+,28-/m1/s1
InChIKeyBLYPAAKYLIXBEU-XKINSVADSA-N
XLogP4.24
TPSA107.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate?
The IUPAC name of [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate (CID 11092462) is [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate.
What is the SMILES notation for [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate?
The canonical SMILES for [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate is C[C@@H]1CCC2[C@@H](C)[C@H](OC(=O)CCC(=O)N(C)C(C#N)c3ccccc3)O[C@@H]3O[C@]4(C)CCC1[C@@]23OO4.
What is the InChIKey of [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate?
The InChIKey is BLYPAAKYLIXBEU-XKINSVADSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-17-10-11-21-18(2)25(34-26-28(21)20(17)14-15-27(3,35-26)36-37-28)33-24(32)13-12-23(31)30(4)22(16-29)19-8-6-5-7-9-19/h5-9,17-18,20-22,25-26H,10-15H2,1-4H3/t17-,18-,20?,21?,22?,25-,26-,27+,28-/m1/s1.
What are the key properties of [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate?
[(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate has a molecular weight of 512.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,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-[[cyano(phenyl)methyl]-methylamino]-4-oxobutanoate is sourced from PubChem (CID 11092462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).