[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate

C27H53NO8 — CID 71087094

IUPAC[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C27H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)34-19-21(30)20-35-27-24(28)26(33)25(32)22(18-29)36-27/h21-22,24-27,29-30,32-33H,2-20,28H2,1H3/t21?,22-,24-,25-,26-,27?/m1/s1
InChIKeyWNWDDRTWFGALHK-MANXAXTHSA-N
MW519.72 g/mol
LogP2.93
Rot. Bonds22

About [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate

[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 71087094) has the molecular formula C27H53NO8 and a molecular weight of 519.72 g/mol. Its IUPAC name is [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
PubChem CID71087094
Molecular FormulaC27H53NO8
Molecular Weight519.72 g/mol
Exact Mass519.38
IUPAC Name[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C27H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)34-19-21(30)20-35-27-24(28)26(33)25(32)22(18-29)36-27/h21-22,24-27,29-30,32-33H,2-20,28H2,1H3/t21?,22-,24-,25-,26-,27?/m1/s1
InChIKeyWNWDDRTWFGALHK-MANXAXTHSA-N
XLogP2.93
TPSA151.70 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate with MolForge

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Related Compounds

[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] decanoate
CID 71086923
[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
CID 171353184
[2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 71516386
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
CID 162881390
[(2S)-2-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 53483073
[3-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)oxy-2-hydroxypropyl] hexadecanoate
CID 158723160
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadec-9-enoate
CID 123295153
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 10259020
[(2R)-2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 90335633
[(2R,3R,4S,5S,6S)-6-[(2R)-3-heptadecanoyloxy-2-hydroxypropoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl heptadecanoate
CID 10629624
ethane;[2-hydroxy-3-[(3R,5S,6R)-3,4,5-trihydroxy-6-[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 144683139
[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 13-methyltetradecanoate
CID 163055661

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?
The IUPAC name of [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate (CID 71087094) is [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate.
What is the SMILES notation for [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?
The canonical SMILES for [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?
The InChIKey is WNWDDRTWFGALHK-MANXAXTHSA-N. The full InChI is InChI=1S/C27H53NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(31)34-19-21(30)20-35-27-24(28)26(33)25(32)22(18-29)36-27/h21-22,24-27,29-30,32-33H,2-20,28H2,1H3/t21?,22-,24-,25-,26-,27?/m1/s1.
What are the key properties of [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate?
[3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 519.72 g/mol, XLogP of 2.93, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 71087094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).