[(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

C68H130O13 — CID 58422948

IUPAC[(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
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C68H130O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(75)77-53-57-59(69)61(71)63(73)67(79-57)81-68-64(74)62(72)60(70)58(80-68)54-78-66(76)56(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/h55-64,67-74H,5-54H2,1-4H3/t57?,58?,59-,60-,61-,62-,63?,64?,67-,68-/m0/s1
InChIKeyRQALLVWGAAGYNG-XJCQOANISA-N
MW1155.77 g/mol
LogP15.74
Rot. Bonds56

About [(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

[(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 (PubChem CID 58422948) has the molecular formula C68H130O13 and a molecular weight of 1155.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58422948
Molecular FormulaC68H130O13
Molecular Weight1155.77 g/mol
Exact Mass1154.95
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C68H130O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(75)77-53-57-59(69)61(71)63(73)67(79-57)81-68-64(74)62(72)60(70)58(80-68)54-78-66(76)56(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/h55-64,67-74H,5-54H2,1-4H3/t57?,58?,59-,60-,61-,62-,63?,64?,67-,68-/m0/s1
InChIKeyRQALLVWGAAGYNG-XJCQOANISA-N
XLogP15.74
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001155.77
LogP ≤ 515.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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 (2R,3R)-3-hydroxy-2-methyloctadecanoate
CID 101434373
2-tridecyl-N-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078644
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxyoctanoate
CID 10805778
[(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
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,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (2S,3S)-3-hydroxy-2-[(2R)-tetradecan-2-yl]octadecanoate
CID 129460770
[(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,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 2-ethylhexanoate
CID 42636275
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 58422930
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC(CCCCCCCCCCCCC)C(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)C(CCCCCCCCCCCCC)CCCCCCCCCCCCC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is RQALLVWGAAGYNG-XJCQOANISA-N. The full InChI is InChI=1S/C68H130O13/c1-5-9-13-17-21-25-29-33-37-41-45-49-55(50-46-42-38-34-30-26-22-18-14-10-6-2)65(75)77-53-57-59(69)61(71)63(73)67(79-57)81-68-64(74)62(72)60(70)58(80-68)54-78-66(76)56(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/h55-64,67-74H,5-54H2,1-4H3/t57?,58?,59-,60-,61-,62-,63?,64?,67-,68-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1155.77 g/mol, XLogP of 15.74, 56 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58422948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).