(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid

C21H38O9 — CID 162845550

IUPAC(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
SMILESCOC[C@@H]1O[C@@H](O[C@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O9/c1-14(22)9-5-3-6-10-15(11-7-4-8-12-17(23)24)29-21-20(27)19(26)18(25)16(30-21)13-28-2/h15-16,18-21,25-27H,3-13H2,1-2H3,(H,23,24)/t15-,16+,18+,19-,20+,21-/m1/s1
InChIKeyIBDPEULNUMJDEE-KGNSMVPNSA-N
MW434.53 g/mol
LogP1.40
Rot. Bonds16

About (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid

(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid (PubChem CID 162845550) has the molecular formula C21H38O9 and a molecular weight of 434.53 g/mol. Its IUPAC name is (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid.

Molecular Properties

Compound Name(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
PubChem CID162845550
Molecular FormulaC21H38O9
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC Name(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
SMILESCOC[C@@H]1O[C@@H](O[C@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H38O9/c1-14(22)9-5-3-6-10-15(11-7-4-8-12-17(23)24)29-21-20(27)19(26)18(25)16(30-21)13-28-2/h15-16,18-21,25-27H,3-13H2,1-2H3,(H,23,24)/t15-,16+,18+,19-,20+,21-/m1/s1
InChIKeyIBDPEULNUMJDEE-KGNSMVPNSA-N
XLogP1.40
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7S)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 162845549
4-[[6-[16-(1-carboxyethylamino)-16-oxohexadecan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 163109668
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 73108951
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 163026718
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 85262641
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
(11S)-11-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 10056532
11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 14284699
11-[3-[3-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoic acid
CID 162987562
methyl (3R,15S,21S)-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-21-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoate
CID 124904997

Frequently Asked Questions

What is the IUPAC name of (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid?
The IUPAC name of (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid (CID 162845550) is (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid.
What is the SMILES notation for (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid?
The canonical SMILES for (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid is COC[C@@H]1O[C@@H](O[C@H](CCCCCC(C)=O)CCCCCC(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid?
The InChIKey is IBDPEULNUMJDEE-KGNSMVPNSA-N. The full InChI is InChI=1S/C21H38O9/c1-14(22)9-5-3-6-10-15(11-7-4-8-12-17(23)24)29-21-20(27)19(26)18(25)16(30-21)13-28-2/h15-16,18-21,25-27H,3-13H2,1-2H3,(H,23,24)/t15-,16+,18+,19-,20+,21-/m1/s1.
What are the key properties of (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid?
(7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid has a molecular weight of 434.53 g/mol, XLogP of 1.40, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-13-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytetradecanoic acid is sourced from PubChem (CID 162845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).