[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate

C28H48O12 — CID 54717797

IUPAC[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
InChIInChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-17-18(30)25-24(35)26(27(36)39-25)40-28-23(34)22(33)21(32)19(16-29)38-28/h18-19,21-23,25,28-30,32-35H,2-17H2,1H3/t18-,19+,21+,22-,23+,25+,28+/m0/s1
InChIKeyODXLBNOIMNSYSD-ZXJQDGMHSA-N
MW576.68 g/mol
LogP1.88
Rot. Bonds20

About [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate

[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate (PubChem CID 54717797) has the molecular formula C28H48O12 and a molecular weight of 576.68 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
PubChem CID54717797
Molecular FormulaC28H48O12
Molecular Weight576.68 g/mol
Exact Mass576.31
IUPAC Name[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O
InChIInChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-17-18(30)25-24(35)26(27(36)39-25)40-28-23(34)22(33)21(32)19(16-29)38-28/h18-19,21-23,25,28-30,32-35H,2-17H2,1H3/t18-,19+,21+,22-,23+,25+,28+/m0/s1
InChIKeyODXLBNOIMNSYSD-ZXJQDGMHSA-N
XLogP1.88
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?
The IUPAC name of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate (CID 54717797) is [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O.
What is the InChIKey of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?
The InChIKey is ODXLBNOIMNSYSD-ZXJQDGMHSA-N. The full InChI is InChI=1S/C28H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)37-17-18(30)25-24(35)26(27(36)39-25)40-28-23(34)22(33)21(32)19(16-29)38-28/h18-19,21-23,25,28-30,32-35H,2-17H2,1H3/t18-,19+,21+,22-,23+,25+,28+/m0/s1.
What are the key properties of [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate?
[(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate has a molecular weight of 576.68 g/mol, XLogP of 1.88, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-2-yl]ethyl] hexadecanoate is sourced from PubChem (CID 54717797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).