[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate

C80H154O13 — CID 46194135

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C80H154O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77(87)89-65-69-71(81)73(83)75(85)79(91-69)93-80-76(86)74(84)72(82)70(92-80)66-90-78(88)68(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-76,79-86H,5-66H2,1-4H3/t69-,70-,71-,72-,73+,74+,75-,76-,79-,80-/m1/s1
InChIKeyIEOLBDGVWSMCPD-MNUWGXROSA-N
MW1324.10 g/mol
LogP20.42
Rot. Bonds68

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate (PubChem CID 46194135) has the molecular formula C80H154O13 and a molecular weight of 1324.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
PubChem CID46194135
Molecular FormulaC80H154O13
Molecular Weight1324.10 g/mol
Exact Mass1323.14
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C80H154O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77(87)89-65-69-71(81)73(83)75(85)79(91-69)93-80-76(86)74(84)72(82)70(92-80)66-90-78(88)68(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-76,79-86H,5-66H2,1-4H3/t69-,70-,71-,72-,73+,74+,75-,76-,79-,80-/m1/s1
InChIKeyIEOLBDGVWSMCPD-MNUWGXROSA-N
XLogP20.42
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds68
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001324.10
LogP ≤ 520.42
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)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate (CID 46194135) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)[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)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate?
The InChIKey is IEOLBDGVWSMCPD-MNUWGXROSA-N. The full InChI is InChI=1S/C80H154O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)77(87)89-65-69-71(81)73(83)75(85)79(91-69)93-80-76(86)74(84)72(82)70(92-80)66-90-78(88)68(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h67-76,79-86H,5-66H2,1-4H3/t69-,70-,71-,72-,73+,74+,75-,76-,79-,80-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate has a molecular weight of 1324.10 g/mol, XLogP of 20.42, 68 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)-6-[(2R,3R,4S,5S,6R)-6-(2-hexadecyloctadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-hexadecyloctadecanoate is sourced from PubChem (CID 46194135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).