9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate

C46H65NO9 — CID 172916457

IUPAC9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate
SMILESCCC(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCC1CO1)C(=O)OCCO)C(=O)OCO/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C46H65NO9/c1-13-31(38(49)55-30-56-47-26-37-35-20-16-14-18-32(35)24-33-19-15-17-21-36(33)37)25-41(2,3)45(10,11)46(12,40(51)52-23-22-48)29-42(4,5)44(8,9)43(6,7)39(50)54-28-34-27-53-34/h14-21,24,26,31,34,48H,13,22-23,25,27-30H2,1-12H3/b47-26+
InChIKeyJAMXMCLUAQWFJG-VKDBKQHDSA-N
MW776.02 g/mol
LogP9.27
Rot. Bonds20

About 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate

9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate (PubChem CID 172916457) has the molecular formula C46H65NO9 and a molecular weight of 776.02 g/mol. Its IUPAC name is 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate.

Molecular Properties

Compound Name9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate
PubChem CID172916457
Molecular FormulaC46H65NO9
Molecular Weight776.02 g/mol
Exact Mass775.47
IUPAC Name9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate
SMILESCCC(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCC1CO1)C(=O)OCCO)C(=O)OCO/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C46H65NO9/c1-13-31(38(49)55-30-56-47-26-37-35-20-16-14-18-32(35)24-33-19-15-17-21-36(33)37)25-41(2,3)45(10,11)46(12,40(51)52-23-22-48)29-42(4,5)44(8,9)43(6,7)39(50)54-28-34-27-53-34/h14-21,24,26,31,34,48H,13,22-23,25,27-30H2,1-12H3/b47-26+
InChIKeyJAMXMCLUAQWFJG-VKDBKQHDSA-N
XLogP9.27
TPSA133.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.02
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate with MolForge

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Related Compounds

1-O-[(E)-anthracen-9-ylmethylideneamino] 3-O-(2-hydroxyethyl) 5-O-(oxiran-2-ylmethyl) 1,1,5-trimethylheptane-1,3,5-tricarboxylate
CID 18335216
5-O-(anthracen-9-ylmethyl) 1-O-[3-(anthracen-9-ylmethylideneamino)oxypropyl] 3-O-(2-hydroxyethyl) 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 59063122
8-O-(anthracen-9-ylmethyl) 1-O-[2-(anthracen-9-ylmethylideneamino)oxyethyl] 3-O-(2-hydroxyethyl) 6-O-[2-(oxiran-2-yl)ethyl] 1,6,8-trimethyldecane-1,3,6,8-tetracarboxylate
CID 59921372
1-O-[(E)-anthracen-9-ylmethylideneamino] 5-O-(4-hydroxybutyl) 3-O-methyl 1,1,3-trimethylheptane-1,3,5-tricarboxylate
CID 20577546
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
ethane;oxiran-2-ylmethyl 2-tert-butyl-2,4,4,5,5,8,8-heptamethyl-6-phenylnonanoate
CID 145337320
9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
CID 123712961
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
oxiran-2-ylmethyl 4-carbamoyl-2,2-dimethylhexanoate
CID 21350463
5-O-(2-hydroxyethyl) 3-O-methyl 7-O-[2-(4-methylphenyl)sulfonyloxyethyl] 1-O-(oxiran-2-ylmethyl) 1,1,5,7-tetramethylnonane-1,3,5,7-tetracarboxylate
CID 59113787
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530

Frequently Asked Questions

What is the IUPAC name of 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate?
The IUPAC name of 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate (CID 172916457) is 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate.
What is the SMILES notation for 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate?
The canonical SMILES for 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate is CCC(CC(C)(C)C(C)(C)C(C)(CC(C)(C)C(C)(C)C(C)(C)C(=O)OCC1CO1)C(=O)OCCO)C(=O)OCO/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate?
The InChIKey is JAMXMCLUAQWFJG-VKDBKQHDSA-N. The full InChI is InChI=1S/C46H65NO9/c1-13-31(38(49)55-30-56-47-26-37-35-20-16-14-18-32(35)24-33-19-15-17-21-36(33)37)25-41(2,3)45(10,11)46(12,40(51)52-23-22-48)29-42(4,5)44(8,9)43(6,7)39(50)54-28-34-27-53-34/h14-21,24,26,31,34,48H,13,22-23,25,27-30H2,1-12H3/b47-26+.
What are the key properties of 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate?
9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate has a molecular weight of 776.02 g/mol, XLogP of 9.27, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-[[(E)-anthracen-9-ylmethylideneamino]oxymethyl] 5-O-(2-hydroxyethyl) 1-O-(oxiran-2-ylmethyl) 1,1,2,2,3,3,5,6,6,7,7-undecamethylundecane-1,5,9-tricarboxylate is sourced from PubChem (CID 172916457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).