[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate

C29H58O9 — CID 122223118

IUPAC[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate
SMILESCCCCC[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/C29H58O9/c1-3-4-11-14-25(38-23(2)31)15-12-9-7-5-6-8-10-13-16-26(33)27(34)17-18-28(35)29(36)19-20-37-22-24(32)21-30/h24-30,32-36H,3-22H2,1-2H3/t24-,25-,26+,27-,28+,29-/m1/s1
InChIKeyOXPBKSINQNPEAH-WINAUWCFSA-N
MW550.77 g/mol
LogP3.38
Rot. Bonds27

About [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate

[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate (PubChem CID 122223118) has the molecular formula C29H58O9 and a molecular weight of 550.77 g/mol. Its IUPAC name is [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate.

Molecular Properties

Compound Name[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate
PubChem CID122223118
Molecular FormulaC29H58O9
Molecular Weight550.77 g/mol
Exact Mass550.41
IUPAC Name[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate
SMILESCCCCC[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/C29H58O9/c1-3-4-11-14-25(38-23(2)31)15-12-9-7-5-6-8-10-13-16-26(33)27(34)17-18-28(35)29(36)19-20-37-22-24(32)21-30/h24-30,32-36H,3-22H2,1-2H3/t24-,25-,26+,27-,28+,29-/m1/s1
InChIKeyOXPBKSINQNPEAH-WINAUWCFSA-N
XLogP3.38
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate?
The IUPAC name of [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate (CID 122223118) is [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate.
What is the SMILES notation for [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate?
The canonical SMILES for [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate is CCCCC[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 [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate?
The InChIKey is OXPBKSINQNPEAH-WINAUWCFSA-N. The full InChI is InChI=1S/C29H58O9/c1-3-4-11-14-25(38-23(2)31)15-12-9-7-5-6-8-10-13-16-26(33)27(34)17-18-28(35)29(36)19-20-37-22-24(32)21-30/h24-30,32-36H,3-22H2,1-2H3/t24-,25-,26+,27-,28+,29-/m1/s1.
What are the key properties of [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate?
[(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate has a molecular weight of 550.77 g/mol, XLogP of 3.38, 27 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,17S,18R,21S,22R)-24-[(2R)-2,3-dihydroxypropoxy]-17,18,21,22-tetrahydroxytetracosan-6-yl] acetate is sourced from PubChem (CID 122223118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).