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

C47H92O11 — CID 71716600

About (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71716600) has the molecular formula C47H92O11 and a molecular weight of 833.24 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71716600
• Molecular Formula: C47H92O11
• Molecular Weight: 833.24 g/mol
• Exact Mass: 832.66
• IUPAC Name: (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)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
• InChI: InChI=1S/C47H92O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)55-46-44(54)42(52)45(39(36-49)57-46)58-47-43(53)41(51)40(50)38(35-48)56-47/h37-54H,3-36H2,1-2H3/t37?,38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1
• InChIKey: VAEPDIOAHUAEEL-GFWAXLSQSA-N
• XLogP: 8.52
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	833.24
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71716600) is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is VAEPDIOAHUAEEL-GFWAXLSQSA-N. The full InChI is InChI=1S/C47H92O11/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-37(33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)55-46-44(54)42(52)45(39(36-49)57-46)58-47-43(53)41(51)40(50)38(35-48)56-47/h37-54H,3-36H2,1-2H3/t37?,38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/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-pentatriacontan-17-yloxyoxan-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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 833.24 g/mol, XLogP of 8.52, 38 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-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71716600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).