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

C62H118O13 — CID 46195803

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C62H118O13/c1-5-9-13-17-21-25-29-33-37-41-49(42-38-34-30-26-22-18-14-10-6-2)45-53(63)71-47-51-55(65)57(67)59(69)61(73-51)75-62-60(70)58(68)56(66)52(74-62)48-72-54(64)46-50(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h49-52,55-62,65-70H,5-48H2,1-4H3/t51-,52-,55-,56-,57+,58+,59-,60-,61-,62-/m1/s1
InChIKeyQZMFGWUKUIELLG-RFQNDPKISA-N
MW1071.61 g/mol
LogP13.40
Rot. Bonds50

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

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate (PubChem CID 46195803) has the molecular formula C62H118O13 and a molecular weight of 1071.61 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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate.

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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
PubChem CID46195803
Molecular FormulaC62H118O13
Molecular Weight1071.61 g/mol
Exact Mass1070.86
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate
SMILESCCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCC)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C62H118O13/c1-5-9-13-17-21-25-29-33-37-41-49(42-38-34-30-26-22-18-14-10-6-2)45-53(63)71-47-51-55(65)57(67)59(69)61(73-51)75-62-60(70)58(68)56(66)52(74-62)48-72-54(64)46-50(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h49-52,55-62,65-70H,5-48H2,1-4H3/t51-,52-,55-,56-,57+,58+,59-,60-,61-,62-/m1/s1
InChIKeyQZMFGWUKUIELLG-RFQNDPKISA-N
XLogP13.40
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.61
LogP ≤ 513.40
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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate 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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?
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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate (CID 46195803) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate.
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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?
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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate is CCCCCCCCCCCC(CCCCCCCCCCC)CC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CC(CCCCCCCCCCC)CCCCCCCCCCC)[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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?
The InChIKey is QZMFGWUKUIELLG-RFQNDPKISA-N. The full InChI is InChI=1S/C62H118O13/c1-5-9-13-17-21-25-29-33-37-41-49(42-38-34-30-26-22-18-14-10-6-2)45-53(63)71-47-51-55(65)57(67)59(69)61(73-51)75-62-60(70)58(68)56(66)52(74-62)48-72-54(64)46-50(43-39-35-31-27-23-19-15-11-7-3)44-40-36-32-28-24-20-16-12-8-4/h49-52,55-62,65-70H,5-48H2,1-4H3/t51-,52-,55-,56-,57+,58+,59-,60-,61-,62-/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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate?
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate has a molecular weight of 1071.61 g/mol, XLogP of 13.40, 50 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-undecyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-undecyltetradecanoate is sourced from PubChem (CID 46195803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).