[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

C66H124O14 — CID 46218595

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(67)75-52-55-60(70)62(72)63(73)65(78-55)80-66(54-77-59(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)64(74)61(71)56(79-66)53-76-58(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,70-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1
InChIKeyHLLPKVARTYKIJB-MCQPFKOBSA-N
MW1141.70 g/mol
LogP15.04
Rot. Bonds56

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (PubChem CID 46218595) has the molecular formula C66H124O14 and a molecular weight of 1141.70 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
PubChem CID46218595
Molecular FormulaC66H124O14
Molecular Weight1141.70 g/mol
Exact Mass1140.90
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(67)75-52-55-60(70)62(72)63(73)65(78-55)80-66(54-77-59(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)64(74)61(71)56(79-66)53-76-58(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,70-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1
InChIKeyHLLPKVARTYKIJB-MCQPFKOBSA-N
XLogP15.04
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds56
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.70
LogP ≤ 515.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate (CID 46218595) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](COC(=O)CCCCCCCCCCCCCCCCC)(O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?
The InChIKey is HLLPKVARTYKIJB-MCQPFKOBSA-N. The full InChI is InChI=1S/C66H124O14/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(67)75-52-55-60(70)62(72)63(73)65(78-55)80-66(54-77-59(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)64(74)61(71)56(79-66)53-76-58(68)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-65,70-74H,4-54H2,1-3H3/t55-,56-,60-,61-,62+,63-,64+,65-,66+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate?
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate has a molecular weight of 1141.70 g/mol, XLogP of 15.04, 56 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 46218595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).