1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid

C82H124O12 — CID 161362948

IUPAC1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H66O6.C39H58O6/c1-5-6-7-8-9-11-14-17-26-33-43(41(46)49-42(2,3)4,40(45)48-36-38-30-23-20-24-31-38)34-27-18-15-12-10-13-16-25-32-39(44)47-35-37-28-21-19-22-29-37;1-2-3-4-5-6-8-11-14-23-30-39(37(41)42,38(43)45-33-35-27-20-17-21-28-35)31-24-15-12-9-7-10-13-22-29-36(40)44-32-34-25-18-16-19-26-34/h19-24,28-31H,5-18,25-27,32-36H2,1-4H3;16-21,25-28H,2-15,22-24,29-33H2,1H3,(H,41,42)
InChIKeyVPKSXZYKNFDZEU-UHFFFAOYSA-N
MW1301.88 g/mol
LogP21.99
Rot. Bonds54

About 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid

1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid (PubChem CID 161362948) has the molecular formula C82H124O12 and a molecular weight of 1301.88 g/mol. Its IUPAC name is 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid.

Molecular Properties

Compound Name1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
PubChem CID161362948
Molecular FormulaC82H124O12
Molecular Weight1301.88 g/mol
Exact Mass1300.91
IUPAC Name1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C43H66O6.C39H58O6/c1-5-6-7-8-9-11-14-17-26-33-43(41(46)49-42(2,3)4,40(45)48-36-38-30-23-20-24-31-38)34-27-18-15-12-10-13-16-25-32-39(44)47-35-37-28-21-19-22-29-37;1-2-3-4-5-6-8-11-14-23-30-39(37(41)42,38(43)45-33-35-27-20-17-21-28-35)31-24-15-12-9-7-10-13-22-29-36(40)44-32-34-25-18-16-19-26-34/h19-24,28-31H,5-18,25-27,32-36H2,1-4H3;16-21,25-28H,2-15,22-24,29-33H2,1H3,(H,41,42)
InChIKeyVPKSXZYKNFDZEU-UHFFFAOYSA-N
XLogP21.99
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.88
LogP ≤ 521.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid?
The IUPAC name of 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid (CID 161362948) is 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid.
What is the SMILES notation for 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid?
The canonical SMILES for 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid is CCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)O)C(=O)OCc1ccccc1.CCCCCCCCCCCC(CCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid?
The InChIKey is VPKSXZYKNFDZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O6.C39H58O6/c1-5-6-7-8-9-11-14-17-26-33-43(41(46)49-42(2,3)4,40(45)48-36-38-30-23-20-24-31-38)34-27-18-15-12-10-13-16-25-32-39(44)47-35-37-28-21-19-22-29-37;1-2-3-4-5-6-8-11-14-23-30-39(37(41)42,38(43)45-33-35-27-20-17-21-28-35)31-24-15-12-9-7-10-13-22-29-36(40)44-32-34-25-18-16-19-26-34/h19-24,28-31H,5-18,25-27,32-36H2,1-4H3;16-21,25-28H,2-15,22-24,29-33H2,1H3,(H,41,42).
What are the key properties of 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid?
1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid has a molecular weight of 1301.88 g/mol, XLogP of 21.99, 54 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,11-O-dibenzyl 11-O-tert-butyl docosane-1,11,11-tricarboxylate;13-oxo-13-phenylmethoxy-2-phenylmethoxycarbonyl-2-undecyltridecanoic acid is sourced from PubChem (CID 161362948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).