(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C46H90O11 — CID 71719043

IUPAC(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H90O11/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36(32-29-26-23-20-17-14-13-15-18-21-24-27-30-35(2)3)54-45-43(53)41(51)44(38(34-48)56-45)57-46-42(52)40(50)39(49)37(33-47)55-46/h35-53H,4-34H2,1-3H3/t36?,37-,38-,39+,40-,41+,42-,43-,44-,45+,46+/m0/s1
InChIKeyNDXABONCVCWCCB-VTSCHHNCSA-N
MW819.21 g/mol
LogP7.98
Rot. Bonds36

About (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71719043) has the molecular formula C46H90O11 and a molecular weight of 819.21 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71719043
Molecular FormulaC46H90O11
Molecular Weight819.21 g/mol
Exact Mass818.65
IUPAC Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C46H90O11/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36(32-29-26-23-20-17-14-13-15-18-21-24-27-30-35(2)3)54-45-43(53)41(51)44(38(34-48)56-45)57-46-42(52)40(50)39(49)37(33-47)55-46/h35-53H,4-34H2,1-3H3/t36?,37-,38-,39+,40-,41+,42-,43-,44-,45+,46+/m0/s1
InChIKeyNDXABONCVCWCCB-VTSCHHNCSA-N
XLogP7.98
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500819.21
LogP ≤ 57.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71719043) is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is NDXABONCVCWCCB-VTSCHHNCSA-N. The full InChI is InChI=1S/C46H90O11/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36(32-29-26-23-20-17-14-13-15-18-21-24-27-30-35(2)3)54-45-43(53)41(51)44(38(34-48)56-45)57-46-42(52)40(50)39(49)37(33-47)55-46/h35-53H,4-34H2,1-3H3/t36?,37-,38-,39+,40-,41+,42-,43-,44-,45+,46+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 819.21 g/mol, XLogP of 7.98, 36 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methyltritriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71719043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).