[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate

C108H202O17 — CID 75124253

IUPAC[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C108H202O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-96(110)117-92-95-103(120-98(112)87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106(123-101(115)90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108(124-95,93-118-97(111)86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125-107-105(122-100(114)89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)104(102(116)94(91-109)119-107)121-99(113)88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h94-95,102-107,109,116H,7-93H2,1-6H3/t94-,95-,102-,103-,104+,105-,106+,107-,108+/m1/s1
InChIKeyYKTAGVFDZFPTJQ-XSSHIOHGSA-N
MW1772.79 g/mol
LogP30.80
Rot. Bonds95

About [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate (PubChem CID 75124253) has the molecular formula C108H202O17 and a molecular weight of 1772.79 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
PubChem CID75124253
Molecular FormulaC108H202O17
Molecular Weight1772.79 g/mol
Exact Mass1771.49
IUPAC Name[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C108H202O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-96(110)117-92-95-103(120-98(112)87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106(123-101(115)90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108(124-95,93-118-97(111)86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125-107-105(122-100(114)89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)104(102(116)94(91-109)119-107)121-99(113)88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h94-95,102-107,109,116H,7-93H2,1-6H3/t94-,95-,102-,103-,104+,105-,106+,107-,108+/m1/s1
InChIKeyYKTAGVFDZFPTJQ-XSSHIOHGSA-N
XLogP30.80
TPSA225.95 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds95
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.79
LogP ≤ 530.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate with MolForge

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Related Compounds

[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tri(octadecanoyloxy)oxan-2-yl]oxy-3,4-di(octadecanoyloxy)-5-(octadecanoyloxymethyl)oxolan-2-yl]methyl octadecanoate
CID 54435996
[(2S,3S,4R,5R)-3-docosanoyloxy-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl docosanoate
CID 123900356
[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-di(hexadecanoyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-di(hexadecanoyloxy)-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
CID 139596709
[(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 46872008
[2-[2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylbutanoyloxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
CID 73240850
[(2R,3R,4R,5R,6S)-5-hydroxy-2-[(2R,3R,4R,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxan-3-yl] decanoate
CID 95789857
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl heptadecanoate
CID 54027097
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[5-hydroxy-2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate
CID 56671412
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate?
The IUPAC name of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate (CID 75124253) is [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCC)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate?
The InChIKey is YKTAGVFDZFPTJQ-XSSHIOHGSA-N. The full InChI is InChI=1S/C108H202O17/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-96(110)117-92-95-103(120-98(112)87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)106(123-101(115)90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)108(124-95,93-118-97(111)86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125-107-105(122-100(114)89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)104(102(116)94(91-109)119-107)121-99(113)88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h94-95,102-107,109,116H,7-93H2,1-6H3/t94-,95-,102-,103-,104+,105-,106+,107-,108+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate?
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate has a molecular weight of 1772.79 g/mol, XLogP of 30.80, 95 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)oxolan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 75124253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).