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

C46H82O21 — CID 10102432

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

(2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (PubChem CID 10102432) has the molecular formula C46H82O21 and a molecular weight of 971.14 g/mol. Its IUPAC name is (2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• PubChem CID: 10102432
• Molecular Formula: C46H82O21
• Molecular Weight: 971.14 g/mol
• Exact Mass: 970.53
• IUPAC Name: (2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C46H82O21/c1-4-5-19-29(20-18-23-31(50)30(49)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(51)43(58)59)64-45-41(36(54)33(52)24-61-45)67-46-42(37(55)34(53)25-62-46)66-44-39(57)38(56)40(63-28(3)48)35(65-44)26-60-27(2)47/h29-42,44-46,49-57H,4-26H2,1-3H3,(H,58,59)/t29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46-/m0/s1
• InChIKey: YWTMSJUMUVAFPL-ZUVMPDDSSA-N
• XLogP: 1.23
• TPSA: 327.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.14
LogP ≤ 5	1.23
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,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (CID 10102432) is (2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O.

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

The InChIKey is YWTMSJUMUVAFPL-ZUVMPDDSSA-N. The full InChI is InChI=1S/C46H82O21/c1-4-5-19-29(20-18-23-31(50)30(49)21-16-14-12-10-8-6-7-9-11-13-15-17-22-32(51)43(58)59)64-45-41(36(54)33(52)24-61-45)67-46-42(37(55)34(53)25-62-46)66-44-39(57)38(56)40(63-28(3)48)35(65-44)26-60-27(2)47/h29-42,44-46,49-57H,4-26H2,1-3H3,(H,58,59)/t29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46-/m0/s1.

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

(2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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 971.14 g/mol, XLogP of 1.23, 33 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,17R,18S,22S)-22-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-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 10102432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).