[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate

C50H92O14 — CID 102600776

IUPAC[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@](OC(C)=O)([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(55)60-46-44(57)40(36-51)64-50(62-39(3)54,49(38-53)47(59)45(58)41(37-52)63-49)48(46)61-43(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40-41,44-48,51-53,57-59H,4-38H2,1-3H3/t40-,41-,44-,45-,46+,47+,48-,49+,50-/m1/s1
InChIKeyYOJGAMQGZZUGAW-BZTWAJQGSA-N
MW917.27 g/mol
LogP8.19
Rot. Bonds39

About [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate

[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate (PubChem CID 102600776) has the molecular formula C50H92O14 and a molecular weight of 917.27 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
PubChem CID102600776
Molecular FormulaC50H92O14
Molecular Weight917.27 g/mol
Exact Mass916.65
IUPAC Name[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@](OC(C)=O)([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(55)60-46-44(57)40(36-51)64-50(62-39(3)54,49(38-53)47(59)45(58)41(37-52)63-49)48(46)61-43(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40-41,44-48,51-53,57-59H,4-38H2,1-3H3/t40-,41-,44-,45-,46+,47+,48-,49+,50-/m1/s1
InChIKeyYOJGAMQGZZUGAW-BZTWAJQGSA-N
XLogP8.19
TPSA218.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.27
LogP ≤ 58.19
H-Bond Donors ≤ 56
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 [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate with MolForge

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Related Compounds

[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] dodecanoate
CID 78392981
[(3R,4S,5S,6R)-2-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl] dodecanoate
CID 18391535
[(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,5S,6R)-2-[(2S,3S,4R,5R)-3-acetyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
CID 66787330
[(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,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
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746
(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-octanoyloxy-2-phenoxyoxane-2-sulfonic acid
CID 174704327
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] tridecanoate
CID 66639739

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate (CID 102600776) is [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@](OC(C)=O)([C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate?
The InChIKey is YOJGAMQGZZUGAW-BZTWAJQGSA-N. The full InChI is InChI=1S/C50H92O14/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(55)60-46-44(57)40(36-51)64-50(62-39(3)54,49(38-53)47(59)45(58)41(37-52)63-49)48(46)61-43(56)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h40-41,44-48,51-53,57-59H,4-38H2,1-3H3/t40-,41-,44-,45-,46+,47+,48-,49+,50-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate?
[(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate has a molecular weight of 917.27 g/mol, XLogP of 8.19, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-2-acetyloxy-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] octadecanoate is sourced from PubChem (CID 102600776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).