(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C43H84O13 — CID 68537766

IUPAC(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H84O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-30-33(31-52-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-43-41(50)39(48)37(46)35(56-43)32-53-42-40(49)38(47)36(45)34(29-44)55-42/h33-50H,3-32H2,1-2H3/t34-,35-,36+,37-,38+,39+,40-,41-,42+,43+/m1/s1
InChIKeyYOCUPZKMVUCKFM-RQHUQJCOSA-N
MW809.13 g/mol
LogP5.43
Rot. Bonds36

About (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 68537766) has the molecular formula C43H84O13 and a molecular weight of 809.13 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID68537766
Molecular FormulaC43H84O13
Molecular Weight809.13 g/mol
Exact Mass808.59
IUPAC Name(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C43H84O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-30-33(31-52-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-43-41(50)39(48)37(46)35(56-43)32-53-42-40(49)38(47)36(45)34(29-44)55-42/h33-50H,3-32H2,1-2H3/t34-,35-,36+,37-,38+,39+,40-,41-,42+,43+/m1/s1
InChIKeyYOCUPZKMVUCKFM-RQHUQJCOSA-N
XLogP5.43
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 55.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
[1-henicosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] acetate
CID 164506053
[1-tridecoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] propanoate
CID 164508673
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 68537766) is (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YOCUPZKMVUCKFM-RQHUQJCOSA-N. The full InChI is InChI=1S/C43H84O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-30-33(31-52-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-43-41(50)39(48)37(46)35(56-43)32-53-42-40(49)38(47)36(45)34(29-44)55-42/h33-50H,3-32H2,1-2H3/t34-,35-,36+,37-,38+,39+,40-,41-,42+,43+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 809.13 g/mol, XLogP of 5.43, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[1,3-di(tetradecoxy)propan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 68537766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).