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

C49H88O21 — CID 89285849

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

(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (PubChem CID 89285849) has the molecular formula C49H88O21 and a molecular weight of 1013.22 g/mol. Its IUPAC name is (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

Molecular Properties

• Compound Name: (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• PubChem CID: 89285849
• Molecular Formula: C49H88O21
• Molecular Weight: 1013.22 g/mol
• Exact Mass: 1012.58
• IUPAC Name: (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-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](OC(C)=O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C49H88O21/c1-5-6-20-31(21-19-24-33(52)32(51)22-17-15-13-11-9-7-8-10-12-14-16-18-23-34(53)46(61)62)67-48-44(39(57)35(54)26-64-48)70-49-45(40(58)36(55)27-65-49)69-47-42(60)41(59)43(66-30(4)50)37(68-47)28-63-38(56)25-29(2)3/h29,31-37,39-45,47-49,51-55,57-60H,5-28H2,1-4H3,(H,61,62)/t31-,32-,33+,34+,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-/m1/s1
• InChIKey: FYMLZXHUDDBAMB-SGPRAEGHSA-N
• XLogP: 2.26
• TPSA: 327.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.22
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (CID 89285849) is (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

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

The canonical SMILES for (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-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](OC(C)=O)[C@@H](O)[C@@H]1O.

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

The InChIKey is FYMLZXHUDDBAMB-SGPRAEGHSA-N. The full InChI is InChI=1S/C49H88O21/c1-5-6-20-31(21-19-24-33(52)32(51)22-17-15-13-11-9-7-8-10-12-14-16-18-23-34(53)46(61)62)67-48-44(39(57)35(54)26-64-48)70-49-45(40(58)36(55)27-65-49)69-47-42(60)41(59)43(66-30(4)50)37(68-47)28-63-38(56)25-29(2)3/h29,31-37,39-45,47-49,51-55,57-60H,5-28H2,1-4H3,(H,61,62)/t31-,32-,33+,34+,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,47-,48-,49-/m1/s1.

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

(2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid has a molecular weight of 1013.22 g/mol, XLogP of 2.26, 35 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,17R,18S,22R)-22-[(2R,3S,4R,5S)-3-[(2R,3S,4R,5S)-3-[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is sourced from PubChem (CID 89285849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).