[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate

C27H46O10 — CID 141367297

IUPAC[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate
SMILES[2H]C(O)C(O)C(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCCC=CCC=CCCCCC)[C@H]1O
InChIInChI=1S/C27H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)36-24-23(32)21(19-29)37-27(35,26(24)34)25(33)20(30)18-28/h6-7,9-10,20-21,23-24,26,28-30,32,34-35H,2-5,8,11-19H2,1H3/t20?,21-,23+,24+,26-,27?/m1/s1/i18D/t18?,20?,21-,23+,24+,26-,27?
InChIKeyPJZGQCJNZQZKHR-WDZHXLKHSA-N
MW531.66 g/mol
LogP1.44
Rot. Bonds19

About [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate

[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate (PubChem CID 141367297) has the molecular formula C27H46O10 and a molecular weight of 531.66 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate
PubChem CID141367297
Molecular FormulaC27H46O10
Molecular Weight531.66 g/mol
Exact Mass531.32
IUPAC Name[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate
SMILES[2H]C(O)C(O)C(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCCC=CCC=CCCCCC)[C@H]1O
InChIInChI=1S/C27H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)36-24-23(32)21(19-29)37-27(35,26(24)34)25(33)20(30)18-28/h6-7,9-10,20-21,23-24,26,28-30,32,34-35H,2-5,8,11-19H2,1H3/t20?,21-,23+,24+,26-,27?/m1/s1/i18D/t18?,20?,21-,23+,24+,26-,27?
InChIKeyPJZGQCJNZQZKHR-WDZHXLKHSA-N
XLogP1.44
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-2-yl] octadeca-9,12-dienoate
CID 67767713
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140999708
[(2R,3S,5S)-2-(hydroxymethyl)-4,5-bis[[(Z)-octadec-9-enoyl]oxy]oxolan-3-yl] (Z)-octadec-9-enoate
CID 165379544
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyl-2-[(Z)-octadec-9-enoyl]oxyoxan-3-yl] (Z)-octadec-9-enoate
CID 99651746
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164505797
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] octadec-9-enoate
CID 74000395
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 18-deuteriooctadeca-9,12-dienoate
CID 141382394
1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]octadeca-9,12-dien-1-one
CID 91396387
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 23651388

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate?
The IUPAC name of [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate (CID 141367297) is [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate?
The canonical SMILES for [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate is [2H]C(O)C(O)C(=O)C1(O)O[C@H](CO)[C@H](O)[C@H](OC(=O)CCCCCCCC=CCC=CCCCCC)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate?
The InChIKey is PJZGQCJNZQZKHR-WDZHXLKHSA-N. The full InChI is InChI=1S/C27H46O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(31)36-24-23(32)21(19-29)37-27(35,26(24)34)25(33)20(30)18-28/h6-7,9-10,20-21,23-24,26,28-30,32,34-35H,2-5,8,11-19H2,1H3/t20?,21-,23+,24+,26-,27?/m1/s1/i18D/t18?,20?,21-,23+,24+,26-,27?.
What are the key properties of [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate?
[(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate has a molecular weight of 531.66 g/mol, XLogP of 1.44, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-(3-deuterio-2,3-dihydroxypropanoyl)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] octadeca-9,12-dienoate is sourced from PubChem (CID 141367297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).