[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate

C31H62O9 — CID 132967543

IUPAC[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
SMILESCCCCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O
InChIInChI=1S/C31H62O9/c1-3-4-5-10-13-16-27(40-25(2)33)17-14-11-8-6-7-9-12-15-18-28(35)29(36)19-20-30(37)31(38)21-22-39-24-26(34)23-32/h26-32,34-38H,3-24H2,1-2H3/t26-,27-,28+,29-,30+,31-/m1/s1
InChIKeyRINLGSDNJXEKHK-NDNBUHTASA-N
MW578.83 g/mol
LogP4.16
Rot. Bonds29

About [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate

[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate (PubChem CID 132967543) has the molecular formula C31H62O9 and a molecular weight of 578.83 g/mol. Its IUPAC name is [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate.

Molecular Properties

Compound Name[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
PubChem CID132967543
Molecular FormulaC31H62O9
Molecular Weight578.83 g/mol
Exact Mass578.44
IUPAC Name[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
SMILESCCCCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O
InChIInChI=1S/C31H62O9/c1-3-4-5-10-13-16-27(40-25(2)33)17-14-11-8-6-7-9-12-15-18-28(35)29(36)19-20-30(37)31(38)21-22-39-24-26(34)23-32/h26-32,34-38H,3-24H2,1-2H3/t26-,27-,28+,29-,30+,31-/m1/s1
InChIKeyRINLGSDNJXEKHK-NDNBUHTASA-N
XLogP4.16
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-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 [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate?
The IUPAC name of [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate (CID 132967543) is [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate.
What is the SMILES notation for [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate?
The canonical SMILES for [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate is CCCCCCC[C@H](CCCCCCCCCC[C@H](O)[C@H](O)CC[C@H](O)[C@H](O)CCOC[C@H](O)CO)OC(C)=O.
What is the InChIKey of [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate?
The InChIKey is RINLGSDNJXEKHK-NDNBUHTASA-N. The full InChI is InChI=1S/C31H62O9/c1-3-4-5-10-13-16-27(40-25(2)33)17-14-11-8-6-7-9-12-15-18-28(35)29(36)19-20-30(37)31(38)21-22-39-24-26(34)23-32/h26-32,34-38H,3-24H2,1-2H3/t26-,27-,28+,29-,30+,31-/m1/s1.
What are the key properties of [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate?
[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate has a molecular weight of 578.83 g/mol, XLogP of 4.16, 29 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate is sourced from PubChem (CID 132967543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).