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

C70H134O13 — CID 46195663

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C70H134O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-57(50-46-42-38-34-30-26-22-18-14-10-6-2)53-61(71)79-55-59-63(73)65(75)67(77)69(81-59)83-70-68(78)66(76)64(74)60(82-70)56-80-62(72)54-58(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h57-60,63-70,73-78H,5-56H2,1-4H3/t59-,60-,63-,64-,65+,66+,67-,68-,69-,70-/m1/s1
InChIKeyFPJRVANLDWBKJI-UWPFXCCJSA-N
MW1183.83 g/mol
LogP16.52
Rot. Bonds58

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate (PubChem CID 46195663) has the molecular formula C70H134O13 and a molecular weight of 1183.83 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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
PubChem CID46195663
Molecular FormulaC70H134O13
Molecular Weight1183.83 g/mol
Exact Mass1182.98
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C70H134O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-57(50-46-42-38-34-30-26-22-18-14-10-6-2)53-61(71)79-55-59-63(73)65(75)67(77)69(81-59)83-70-68(78)66(76)64(74)60(82-70)56-80-62(72)54-58(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h57-60,63-70,73-78H,5-56H2,1-4H3/t59-,60-,63-,64-,65+,66+,67-,68-,69-,70-/m1/s1
InChIKeyFPJRVANLDWBKJI-UWPFXCCJSA-N
XLogP16.52
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds58
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001183.83
LogP ≤ 516.52
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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate with MolForge

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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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate (CID 46195663) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate.
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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate?
The InChIKey is FPJRVANLDWBKJI-UWPFXCCJSA-N. The full InChI is InChI=1S/C70H134O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-57(50-46-42-38-34-30-26-22-18-14-10-6-2)53-61(71)79-55-59-63(73)65(75)67(77)69(81-59)83-70-68(78)66(76)64(74)60(82-70)56-80-62(72)54-58(51-47-43-39-35-31-27-23-19-15-11-7-3)52-48-44-40-36-32-28-24-20-16-12-8-4/h57-60,63-70,73-78H,5-56H2,1-4H3/t59-,60-,63-,64-,65+,66+,67-,68-,69-,70-/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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate has a molecular weight of 1183.83 g/mol, XLogP of 16.52, 58 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-(3-tridecylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-tridecylhexadecanoate is sourced from PubChem (CID 46195663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).