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

C56H106O13 — CID 71546858

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCCC)CCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-43(34-30-26-22-18-14-10-6-2)37-39-47(57)65-41-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)42-66-48(58)40-38-44(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h43-46,49-56,59-64H,5-42H2,1-4H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1
InChIKeyATPGTAUJSITPSF-LXOQPCSCSA-N
MW987.45 g/mol
LogP11.06
Rot. Bonds44

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate (PubChem CID 71546858) has the molecular formula C56H106O13 and a molecular weight of 987.45 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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
PubChem CID71546858
Molecular FormulaC56H106O13
Molecular Weight987.45 g/mol
Exact Mass986.76
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCCC)CCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-43(34-30-26-22-18-14-10-6-2)37-39-47(57)65-41-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)42-66-48(58)40-38-44(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h43-46,49-56,59-64H,5-42H2,1-4H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1
InChIKeyATPGTAUJSITPSF-LXOQPCSCSA-N
XLogP11.06
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500987.45
LogP ≤ 511.06
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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate with MolForge

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Related Compounds

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(2-tridecylpentadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-tridecylpentadecanoate
CID 58422948
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 7-methyloctanoate
CID 75368749

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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate (CID 71546858) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate.
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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate is CCCCCCCCCC(CCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCCC)CCCCCCCCC)[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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate?
The InChIKey is ATPGTAUJSITPSF-LXOQPCSCSA-N. The full InChI is InChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-43(34-30-26-22-18-14-10-6-2)37-39-47(57)65-41-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)42-66-48(58)40-38-44(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h43-46,49-56,59-64H,5-42H2,1-4H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate has a molecular weight of 987.45 g/mol, XLogP of 11.06, 44 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-(4-nonyltridecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 4-nonyltridecanoate is sourced from PubChem (CID 71546858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).