[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate

C27H43N2O6+ — CID 169029616

IUPAC[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)34-20-22-24(31)25(32)27(35-22)29-18-15-16-21(19-29)26(28)33/h7-8,15-16,18-19,22,24-25,27,31-32H,2-6,9-14,17,20H2,1H3,(H-,28,33)/p+1/b8-7-/t22-,24-,25-,27-/m1/s1
InChIKeyLOONSHUKNBPYSK-AZGPPJKRSA-O
MW491.65 g/mol
LogP3.49
Rot. Bonds17

About [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate (PubChem CID 169029616) has the molecular formula C27H43N2O6+ and a molecular weight of 491.65 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
PubChem CID169029616
Molecular FormulaC27H43N2O6+
Molecular Weight491.65 g/mol
Exact Mass491.31
IUPAC Name[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)34-20-22-24(31)25(32)27(35-22)29-18-15-16-21(19-29)26(28)33/h7-8,15-16,18-19,22,24-25,27,31-32H,2-6,9-14,17,20H2,1H3,(H-,28,33)/p+1/b8-7-/t22-,24-,25-,27-/m1/s1
InChIKeyLOONSHUKNBPYSK-AZGPPJKRSA-O
XLogP3.49
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl decanoate
CID 118561909
[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl undecanoate
CID 164745786
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dodecanoate
CID 130188378
4-[[(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-4-oxobutanoic acid;2,2,2-trifluoroacetate
CID 137359331
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadec-9-enoate
CID 67314196
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-aminopropanoate chloride
CID 158614591
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octadeca-9,12-dienoate
CID 67315235
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl (9E,12E)-octadeca-9,12-dienoate
CID 10049011
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
[(2R,3R,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102065058
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?
The IUPAC name of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate (CID 169029616) is [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?
The InChIKey is LOONSHUKNBPYSK-AZGPPJKRSA-O. The full InChI is InChI=1S/C27H42N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(30)34-20-22-24(31)25(32)27(35-22)29-18-15-16-21(19-29)26(28)33/h7-8,15-16,18-19,22,24-25,27,31-32H,2-6,9-14,17,20H2,1H3,(H-,28,33)/p+1/b8-7-/t22-,24-,25-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate?
[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate has a molecular weight of 491.65 g/mol, XLogP of 3.49, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (Z)-hexadec-9-enoate is sourced from PubChem (CID 169029616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).