[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate

C46H86O15 — CID 101011061

IUPAC[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C46H86O15/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-37(49)56-30-34(48)31-58-45-43(55)44(61-46-42(54)41(53)39(51)35(29-47)59-46)40(52)36(60-45)32-57-38(50)28-25-22-19-16-15-17-20-23-26-33(3)5-2/h33-36,39-48,51-55H,4-32H2,1-3H3/t33?,34-,35+,36+,39+,40+,41-,42+,43-,44-,45-,46+/m0/s1
InChIKeyLWSOIWSEPYSUJT-PJQURTNESA-N
MW879.18 g/mol
LogP5.51
Rot. Bonds36

About [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate

[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate (PubChem CID 101011061) has the molecular formula C46H86O15 and a molecular weight of 879.18 g/mol. Its IUPAC name is [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate
PubChem CID101011061
Molecular FormulaC46H86O15
Molecular Weight879.18 g/mol
Exact Mass878.60
IUPAC Name[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C46H86O15/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-37(49)56-30-34(48)31-58-45-43(55)44(61-46-42(54)41(53)39(51)35(29-47)59-46)40(52)36(60-45)32-57-38(50)28-25-22-19-16-15-17-20-23-26-33(3)5-2/h33-36,39-48,51-55H,4-32H2,1-3H3/t33?,34-,35+,36+,39+,40+,41-,42+,43-,44-,45-,46+/m0/s1
InChIKeyLWSOIWSEPYSUJT-PJQURTNESA-N
XLogP5.51
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500879.18
LogP ≤ 55.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-[2-hydroxy-3-(12-methyltetradecanoyloxy)propoxy]-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 12-methyltetradecanoate
CID 10123655
[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
CID 10629624
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[(2R)-2-hydroxy-3-(13-methyltetradecanoyloxy)propoxy]-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 13-methyltetradecanoate
CID 163062677
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[3-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(12-methyltetradecanoyloxy)propyl] 12-methyltetradecanoate
CID 102237695
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadec-9-enoate
CID 123295153
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 90335633
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 10259020

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate (CID 101011061) is [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@H]1O[C@H](COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate?
The InChIKey is LWSOIWSEPYSUJT-PJQURTNESA-N. The full InChI is InChI=1S/C46H86O15/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-37(49)56-30-34(48)31-58-45-43(55)44(61-46-42(54)41(53)39(51)35(29-47)59-46)40(52)36(60-45)32-57-38(50)28-25-22-19-16-15-17-20-23-26-33(3)5-2/h33-36,39-48,51-55H,4-32H2,1-3H3/t33?,34-,35+,36+,39+,40+,41-,42+,43-,44-,45-,46+/m0/s1.
What are the key properties of [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate?
[(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate has a molecular weight of 879.18 g/mol, XLogP of 5.51, 36 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(12-methyltetradecanoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxypropyl] hexadecanoate is sourced from PubChem (CID 101011061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).