(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

C47H86O20 — CID 89286134

About (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (PubChem CID 89286134) has the molecular formula C47H86O20 and a molecular weight of 971.18 g/mol. Its IUPAC name is (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

Molecular Properties

• Compound Name: (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• PubChem CID: 89286134
• Molecular Formula: C47H86O20
• Molecular Weight: 971.18 g/mol
• Exact Mass: 970.57
• IUPAC Name: (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• SMILES: CCCC[C@@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C47H86O20/c1-4-5-19-29(20-18-23-31(49)30(48)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(50)44(59)60)64-46-42(37(54)33(51)25-62-46)67-47-43(38(55)34(52)26-63-47)66-45-41(58)40(57)39(56)35(65-45)27-61-36(53)24-28(2)3/h28-35,37-43,45-52,54-58H,4-27H2,1-3H3,(H,59,60)/t29-,30-,31-,32-,33-,34-,35-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+/m0/s1
• InChIKey: BRQUMICHFOQFIT-OQWNZKBESA-N
• XLogP: 1.68
• TPSA: 321.28 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.18
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The IUPAC name of (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (CID 89286134) is (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

What is the SMILES notation for (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The canonical SMILES for (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is CCCC[C@@H](CCC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@@H](COC(=O)CC(C)C)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The InChIKey is BRQUMICHFOQFIT-OQWNZKBESA-N. The full InChI is InChI=1S/C47H86O20/c1-4-5-19-29(20-18-23-31(49)30(48)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(50)44(59)60)64-46-42(37(54)33(51)25-62-46)67-47-43(38(55)34(52)26-63-47)66-45-41(58)40(57)39(56)35(65-45)27-61-36(53)24-28(2)3/h28-35,37-43,45-52,54-58H,4-27H2,1-3H3,(H,59,60)/t29-,30-,31-,32-,33-,34-,35-,37+,38+,39-,40+,41-,42-,43-,45+,46+,47+/m0/s1.

What are the key properties of (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

(2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid has a molecular weight of 971.18 g/mol, XLogP of 1.68, 34 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,17S,18S,22S)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is sourced from PubChem (CID 89286134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).