[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate

C60H114O13 — CID 46194260

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C60H114O13/c1-5-9-13-17-21-25-29-33-37-41-47(42-38-34-30-26-22-18-14-10-6-2)57(67)69-45-49-51(61)53(63)55(65)59(71-49)73-60-56(66)54(64)52(62)50(72-60)46-70-58(68)48(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h47-56,59-66H,5-46H2,1-4H3/t49-,50-,51-,52-,53+,54+,55-,56-,59-,60-/m1/s1
InChIKeyABNWHXADIYKRGP-MFQRWZSUSA-N
MW1043.56 g/mol
LogP12.62
Rot. Bonds48

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate (PubChem CID 46194260) has the molecular formula C60H114O13 and a molecular weight of 1043.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
PubChem CID46194260
Molecular FormulaC60H114O13
Molecular Weight1043.56 g/mol
Exact Mass1042.83
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C60H114O13/c1-5-9-13-17-21-25-29-33-37-41-47(42-38-34-30-26-22-18-14-10-6-2)57(67)69-45-49-51(61)53(63)55(65)59(71-49)73-60-56(66)54(64)52(62)50(72-60)46-70-58(68)48(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h47-56,59-66H,5-46H2,1-4H3/t49-,50-,51-,52-,53+,54+,55-,56-,59-,60-/m1/s1
InChIKeyABNWHXADIYKRGP-MFQRWZSUSA-N
XLogP12.62
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001043.56
LogP ≤ 512.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate (CID 46194260) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate is CCCCCCCCCCCC(CCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
The InChIKey is ABNWHXADIYKRGP-MFQRWZSUSA-N. The full InChI is InChI=1S/C60H114O13/c1-5-9-13-17-21-25-29-33-37-41-47(42-38-34-30-26-22-18-14-10-6-2)57(67)69-45-49-51(61)53(63)55(65)59(71-49)73-60-56(66)54(64)52(62)50(72-60)46-70-58(68)48(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h47-56,59-66H,5-46H2,1-4H3/t49-,50-,51-,52-,53+,54+,55-,56-,59-,60-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate has a molecular weight of 1043.56 g/mol, XLogP of 12.62, 48 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(2-undecyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-undecyltridecanoate is sourced from PubChem (CID 46194260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).