[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid

C22H41O16P — CID 57045385

IUPAC[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@]1(O)[C@@H](CO)OC[C@@](O)(P(=O)(O)O)[C@H]1O
InChIInChI=1S/C22H41O16P/c1-35-15(25)8-6-4-2-3-5-7-9-36-19-22(31,17(27)16(26)13(10-23)38-19)21(30)14(11-24)37-12-20(29,18(21)28)39(32,33)34/h13-14,16-19,23-24,26-31H,2-12H2,1H3,(H2,32,33,34)/t13-,14-,16-,17+,18-,19+,20-,21-,22-/m1/s1
InChIKeyYUDBVRLPDFQODC-NCHINKSGSA-N
MW592.53 g/mol
LogP-3.57
Rot. Bonds14

About [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid

[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid (PubChem CID 57045385) has the molecular formula C22H41O16P and a molecular weight of 592.53 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid
PubChem CID57045385
Molecular FormulaC22H41O16P
Molecular Weight592.53 g/mol
Exact Mass592.21
IUPAC Name[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid
SMILESCOC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@]1(O)[C@@H](CO)OC[C@@](O)(P(=O)(O)O)[C@H]1O
InChIInChI=1S/C22H41O16P/c1-35-15(25)8-6-4-2-3-5-7-9-36-19-22(31,17(27)16(26)13(10-23)38-19)21(30)14(11-24)37-12-20(29,18(21)28)39(32,33)34/h13-14,16-19,23-24,26-31H,2-12H2,1H3,(H2,32,33,34)/t13-,14-,16-,17+,18-,19+,20-,21-,22-/m1/s1
InChIKeyYUDBVRLPDFQODC-NCHINKSGSA-N
XLogP-3.57
TPSA273.36 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.53
LogP ≤ 5-3.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid with MolForge

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Related Compounds

methyl 9-[(2S,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70187491
methyl 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoate
CID 21020189
2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(6-methoxy-6-oxohexoxy)oxan-2-yl]ethylphosphonic acid
CID 66847720
methyl 6-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(prop-2-enoxy)oxan-2-yl]oxyhexanoate
CID 67858555
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131851
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131310
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxynonanoate
CID 139671479
[(2R,3S,4S,5R)-4-[(2S,3R,4R,5S,6R)-3-(3-hexadecanoyloxytetradecanoylamino)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4-dihydroxy-2-(hydroxymethyl)-5-(3-octadecanoyloxytetradecanoylamino)-5-(3-tetradecanoyloxytetradecanoyl)oxan-3-yl]phosphonic acid
CID 57097006
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 11203045

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid?
The IUPAC name of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid (CID 57045385) is [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid.
What is the SMILES notation for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid?
The canonical SMILES for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@]1(O)[C@@]1(O)[C@@H](CO)OC[C@@](O)(P(=O)(O)O)[C@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid?
The InChIKey is YUDBVRLPDFQODC-NCHINKSGSA-N. The full InChI is InChI=1S/C22H41O16P/c1-35-15(25)8-6-4-2-3-5-7-9-36-19-22(31,17(27)16(26)13(10-23)38-19)21(30)14(11-24)37-12-20(29,18(21)28)39(32,33)34/h13-14,16-19,23-24,26-31H,2-12H2,1H3,(H2,32,33,34)/t13-,14-,16-,17+,18-,19+,20-,21-,22-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid?
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid has a molecular weight of 592.53 g/mol, XLogP of -3.57, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-(9-methoxy-9-oxononoxy)oxan-3-yl]oxan-3-yl]phosphonic acid is sourced from PubChem (CID 57045385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).