(2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid

C49H88O20 — CID 89286073

About (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid

(2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid (PubChem CID 89286073) has the molecular formula C49H88O20 and a molecular weight of 997.22 g/mol. Its IUPAC name is (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid.

Molecular Properties

• Compound Name: (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid
• PubChem CID: 89286073
• Molecular Formula: C49H88O20
• Molecular Weight: 997.22 g/mol
• Exact Mass: 996.59
• IUPAC Name: (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid
• SMILES: CCCCCC[C@@H](CCC[C@H](O)CCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](OC(C)=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/C49H88O20/c1-5-6-7-18-23-33(24-20-22-32(51)21-17-15-13-11-9-8-10-12-14-16-19-25-34(52)46(60)61)66-48-44(39(55)35(53)27-63-48)69-49-45(41(57)37(29-64-49)65-31(4)50)68-47-43(59)42(58)40(56)36(67-47)28-62-38(54)26-30(2)3/h30,32-37,39-45,47-49,51-53,55-59H,5-29H2,1-4H3,(H,60,61)/t32-,33+,34+,35+,36+,37+,39-,40+,41-,42-,43+,44+,45+,47-,48-,49-/m1/s1
• InChIKey: OYZSYWBKKQECGX-CZFKTLCOSA-N
• XLogP: 3.28
• TPSA: 307.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.22
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	9
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,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid?

The IUPAC name of (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid (CID 89286073) is (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid.

What is the SMILES notation for (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid?

The canonical SMILES for (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid is CCCCCC[C@@H](CCC[C@H](O)CCCCCCCCCCCCC[C@H](O)C(=O)O)O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](OC(C)=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,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid?

The InChIKey is OYZSYWBKKQECGX-CZFKTLCOSA-N. The full InChI is InChI=1S/C49H88O20/c1-5-6-7-18-23-33(24-20-22-32(51)21-17-15-13-11-9-8-10-12-14-16-19-25-34(52)46(60)61)66-48-44(39(55)35(53)27-63-48)69-49-45(41(57)37(29-64-49)65-31(4)50)68-47-43(59)42(58)40(56)36(67-47)28-62-38(54)26-30(2)3/h30,32-37,39-45,47-49,51-53,55-59H,5-29H2,1-4H3,(H,60,61)/t32-,33+,34+,35+,36+,37+,39-,40+,41-,42-,43+,44+,45+,47-,48-,49-/m1/s1.

What are the key properties of (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid?

(2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid has a molecular weight of 997.22 g/mol, XLogP of 3.28, 35 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,16R,20S)-20-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-5-acetyloxy-4-hydroxy-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-2,16-dihydroxyhexacosanoic acid is sourced from PubChem (CID 89286073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).