[(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

C60H110O19 — CID 140542140

IUPAC[(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
SMILESCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H110O19/c1-5-9-13-17-21-25-29-33-37-41-50(64)75-57(70)49(46-62)74-60(79-56(47-63)55(69)54(68)48(45-61)73-56,78-53(67)44-40-36-32-28-24-20-16-12-8-4)59(72,77-52(66)43-39-35-31-27-23-19-15-11-7-3)58(57,71)76-51(65)42-38-34-30-26-22-18-14-10-6-2/h48-49,54-55,61-63,68-72H,5-47H2,1-4H3/t48-,49-,54-,55+,56?,57+,58-,59+,60+/m1/s1
InChIKeyJXNVFMSETIUOLM-OKFOBRRZSA-N
MW1135.52 g/mol
LogP9.77
Rot. Bonds49

About [(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

[(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 (PubChem CID 140542140) has the molecular formula C60H110O19 and a molecular weight of 1135.52 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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(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
PubChem CID140542140
Molecular FormulaC60H110O19
Molecular Weight1135.52 g/mol
Exact Mass1134.76
IUPAC Name[(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
SMILESCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H110O19/c1-5-9-13-17-21-25-29-33-37-41-50(64)75-57(70)49(46-62)74-60(79-56(47-63)55(69)54(68)48(45-61)73-56,78-53(67)44-40-36-32-28-24-20-16-12-8-4)59(72,77-52(66)43-39-35-31-27-23-19-15-11-7-3)58(57,71)76-51(65)42-38-34-30-26-22-18-14-10-6-2/h48-49,54-55,61-63,68-72H,5-47H2,1-4H3/t48-,49-,54-,55+,56?,57+,58-,59+,60+/m1/s1
InChIKeyJXNVFMSETIUOLM-OKFOBRRZSA-N
XLogP9.77
TPSA294.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds49
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.52
LogP ≤ 59.77
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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate 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,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
[(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
[(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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The IUPAC name of [(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) is [(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.
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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The canonical SMILES for [(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 is CCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@](O)(OC(=O)CCCCCCCCCCC)[C@@](O)(OC(=O)CCCCCCCCCCC)[C@]1(O)OC(=O)CCCCCCCCCCC.
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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
The InChIKey is JXNVFMSETIUOLM-OKFOBRRZSA-N. The full InChI is InChI=1S/C60H110O19/c1-5-9-13-17-21-25-29-33-37-41-50(64)75-57(70)49(46-62)74-60(79-56(47-63)55(69)54(68)48(45-61)73-56,78-53(67)44-40-36-32-28-24-20-16-12-8-4)59(72,77-52(66)43-39-35-31-27-23-19-15-11-7-3)58(57,71)76-51(65)42-38-34-30-26-22-18-14-10-6-2/h48-49,54-55,61-63,68-72H,5-47H2,1-4H3/t48-,49-,54-,55+,56?,57+,58-,59+,60+/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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate?
[(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 has a molecular weight of 1135.52 g/mol, XLogP of 9.77, 49 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-4,5,6-tri(dodecanoyloxy)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-3-yl] dodecanoate is sourced from PubChem (CID 140542140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).