[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate

C31H58O13 — CID 171344652

IUPAC[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(34)42-17-21(33)18-43-31-30(40)29(39)27(37)23(44-31)19-41-22-15-20(16-32)25(35)28(38)26(22)36/h20-23,25-33,35-40H,2-19H2,1H3/t20-,21?,22-,23-,25-,26+,27-,28+,29+,30-,31-/m1/s1
InChIKeyGJCQLXVWENJHAE-XTCIEZIFSA-N
MW638.79 g/mol
LogP0.29
Rot. Bonds22

About [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate

[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate (PubChem CID 171344652) has the molecular formula C31H58O13 and a molecular weight of 638.79 g/mol. Its IUPAC name is [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate
PubChem CID171344652
Molecular FormulaC31H58O13
Molecular Weight638.79 g/mol
Exact Mass638.39
IUPAC Name[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(34)42-17-21(33)18-43-31-30(40)29(39)27(37)23(44-31)19-41-22-15-20(16-32)25(35)28(38)26(22)36/h20-23,25-33,35-40H,2-19H2,1H3/t20-,21?,22-,23-,25-,26+,27-,28+,29+,30-,31-/m1/s1
InChIKeyGJCQLXVWENJHAE-XTCIEZIFSA-N
XLogP0.29
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 50.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate?
The IUPAC name of [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate (CID 171344652) is [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate.
What is the SMILES notation for [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate?
The canonical SMILES for [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate is CCCCCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO[C@@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate?
The InChIKey is GJCQLXVWENJHAE-XTCIEZIFSA-N. The full InChI is InChI=1S/C31H58O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(34)42-17-21(33)18-43-31-30(40)29(39)27(37)23(44-31)19-41-22-15-20(16-32)25(35)28(38)26(22)36/h20-23,25-33,35-40H,2-19H2,1H3/t20-,21?,22-,23-,25-,26+,27-,28+,29+,30-,31-/m1/s1.
What are the key properties of [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate?
[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate has a molecular weight of 638.79 g/mol, XLogP of 0.29, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxymethyl]oxan-2-yl]oxypropyl] pentadecanoate is sourced from PubChem (CID 171344652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).