[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate

C68H126O19 — CID 140579327

IUPAC[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C68H126O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-58(72)83-65(78)57(54-70)82-68(87-64(55-71)63(77)62(76)56(53-69)81-64,86-61(75)52-48-44-40-36-32-28-24-20-16-12-8-4)67(80,85-60(74)51-47-43-39-35-31-27-23-19-15-11-7-3)66(65,79)84-59(73)50-46-42-38-34-30-26-22-18-14-10-6-2/h56-57,62-63,69-71,76-80H,5-55H2,1-4H3/t56-,57-,62-,63+,64?,65+,66-,67+,68+/m1/s1
InChIKeyPILDBSZMKHYDAP-NZVHNFGRSA-N
MW1247.74 g/mol
LogP12.89
Rot. Bonds57

About [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate

[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate (PubChem CID 140579327) has the molecular formula C68H126O19 and a molecular weight of 1247.74 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate
PubChem CID140579327
Molecular FormulaC68H126O19
Molecular Weight1247.74 g/mol
Exact Mass1246.89
IUPAC Name[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C68H126O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-58(72)83-65(78)57(54-70)82-68(87-64(55-71)63(77)62(76)56(53-69)81-64,86-61(75)52-48-44-40-36-32-28-24-20-16-12-8-4)67(80,85-60(74)51-47-43-39-35-31-27-23-19-15-11-7-3)66(65,79)84-59(73)50-46-42-38-34-30-26-22-18-14-10-6-2/h56-57,62-63,69-71,76-80H,5-55H2,1-4H3/t56-,57-,62-,63+,64?,65+,66-,67+,68+/m1/s1
InChIKeyPILDBSZMKHYDAP-NZVHNFGRSA-N
XLogP12.89
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds57
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.74
LogP ≤ 512.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 140542140
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5,6-tri(hexadecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] hexadecanoate
CID 140542141
[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] dodecanoate
CID 140975930
[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl] decanoate
CID 66838115
[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
CID 140568587
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-4,5-di(octadecanoyloxy)oxan-3-yl] octadecanoate
CID 91884747
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2,3,4,5,6-penta(heptanoyl)-4,5-dihydroxy-2-(8-hydroxy-7,9-dioxopentadecan-8-yl)oxan-3-yl] heptanoate
CID 140983739
[(3S,4S,6R)-6-[(2S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
CID 71751287
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis(hexadecanoic acid);octadecanoic acid
CID 170841298
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
CID 125029371

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate?
The IUPAC name of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate (CID 140579327) is [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate?
The InChIKey is PILDBSZMKHYDAP-NZVHNFGRSA-N. The full InChI is InChI=1S/C68H126O19/c1-5-9-13-17-21-25-29-33-37-41-45-49-58(72)83-65(78)57(54-70)82-68(87-64(55-71)63(77)62(76)56(53-69)81-64,86-61(75)52-48-44-40-36-32-28-24-20-16-12-8-4)67(80,85-60(74)51-47-43-39-35-31-27-23-19-15-11-7-3)66(65,79)84-59(73)50-46-42-38-34-30-26-22-18-14-10-6-2/h56-57,62-63,69-71,76-80H,5-55H2,1-4H3/t56-,57-,62-,63+,64?,65+,66-,67+,68+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate?
[(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate has a molecular weight of 1247.74 g/mol, XLogP of 12.89, 57 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-6-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-2-(hydroxymethyl)-4,5,6-tri(tetradecanoyloxy)oxan-3-yl] tetradecanoate is sourced from PubChem (CID 140579327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).