[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate

C32H58O9 — CID 54583047

IUPAC[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
InChIInChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyQTODHKJVJUSIHI-YEWNYCFTSA-N
MW586.81 g/mol
LogP4.64
Rot. Bonds25

About [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate

[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate (PubChem CID 54583047) has the molecular formula C32H58O9 and a molecular weight of 586.81 g/mol. Its IUPAC name is [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
PubChem CID54583047
Molecular FormulaC32H58O9
Molecular Weight586.81 g/mol
Exact Mass586.41
IUPAC Name[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
SMILESCCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O
InChIInChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyQTODHKJVJUSIHI-YEWNYCFTSA-N
XLogP4.64
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.81
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate 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 [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The IUPAC name of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate (CID 54583047) is [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate.
What is the SMILES notation for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The canonical SMILES for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate is CCCCCCCCCCCCCCC[C@H](C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1OC(=O)C=C[C@@H]1O)OC(C)=O.
What is the InChIKey of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
The InChIKey is QTODHKJVJUSIHI-YEWNYCFTSA-N. The full InChI is InChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate?
[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate has a molecular weight of 586.81 g/mol, XLogP of 4.64, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate is sourced from PubChem (CID 54583047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).