[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate

C27H48O10 — CID 139585784

IUPAC[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
SMILESC[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1
InChIKeyHLSBLCQCFVYDNL-IHQZWGTISA-N
MW532.67 g/mol
LogP1.96
Rot. Bonds17

About [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate (PubChem CID 139585784) has the molecular formula C27H48O10 and a molecular weight of 532.67 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
PubChem CID139585784
Molecular FormulaC27H48O10
Molecular Weight532.67 g/mol
Exact Mass532.32
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate
SMILESC[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1
InChIKeyHLSBLCQCFVYDNL-IHQZWGTISA-N
XLogP1.96
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The IUPAC name of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate (CID 139585784) is [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate is C[C@H](O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@H](C)[C@H]1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
The InChIKey is HLSBLCQCFVYDNL-IHQZWGTISA-N. The full InChI is InChI=1S/C27H48O10/c1-17(29)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(18(2)25(33)35-19)26(34)37-27-24(32)23(31)22(30)20(16-28)36-27/h17-24,27-32H,3-16H2,1-2H3/t17-,18+,19-,20+,21+,22+,23-,24+,27-/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate?
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate has a molecular weight of 532.67 g/mol, XLogP of 1.96, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3R,4R)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 139585784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).