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

C66H126O13 — CID 46195802

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCC)CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H126O13/c1-5-9-13-17-21-25-29-33-37-41-45-53(46-42-38-34-30-26-22-18-14-10-6-2)49-57(67)75-51-55-59(69)61(71)63(73)65(77-55)79-66-64(74)62(72)60(70)56(78-66)52-76-58(68)50-54(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h53-56,59-66,69-74H,5-52H2,1-4H3/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1
InChIKeyBMGKZKCBALXWEA-VBCWZCODSA-N
MW1127.72 g/mol
LogP14.96
Rot. Bonds54

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

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate (PubChem CID 46195802) has the molecular formula C66H126O13 and a molecular weight of 1127.72 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
PubChem CID46195802
Molecular FormulaC66H126O13
Molecular Weight1127.72 g/mol
Exact Mass1126.92
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCC)CCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H126O13/c1-5-9-13-17-21-25-29-33-37-41-45-53(46-42-38-34-30-26-22-18-14-10-6-2)49-57(67)75-51-55-59(69)61(71)63(73)65(77-55)79-66-64(74)62(72)60(70)56(78-66)52-76-58(68)50-54(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h53-56,59-66,69-74H,5-52H2,1-4H3/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1
InChIKeyBMGKZKCBALXWEA-VBCWZCODSA-N
XLogP14.96
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.72
LogP ≤ 514.96
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-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate 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-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate (CID 46195802) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate is CCCCCCCCCCCCC(CCCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCCC)CCCCCCCCCCCC)[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-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate?
The InChIKey is BMGKZKCBALXWEA-VBCWZCODSA-N. The full InChI is InChI=1S/C66H126O13/c1-5-9-13-17-21-25-29-33-37-41-45-53(46-42-38-34-30-26-22-18-14-10-6-2)49-57(67)75-51-55-59(69)61(71)63(73)65(77-55)79-66-64(74)62(72)60(70)56(78-66)52-76-58(68)50-54(47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4/h53-56,59-66,69-74H,5-52H2,1-4H3/t55-,56-,59-,60-,61+,62+,63-,64-,65-,66-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate has a molecular weight of 1127.72 g/mol, XLogP of 14.96, 54 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-(3-dodecylpentadecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-dodecylpentadecanoate is sourced from PubChem (CID 46195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).